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diethoxyphosphinothioyl (2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetate
diethoxyphosphinothioyl (2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetate ID: AN-31186
CAS:162208-27-7
Supplier:AN PharmaTech Co Ltd

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SMILES:S=P(OCC)(OCC)OC(=O)/C(=N\OC)/c1nc(sc1)N	45357829
FORMULA: C10H16N3O5PS2
MASS: 353.3549
EXACT MASS: 353.0268993
INTERATOMIC DISTANCES

              S   1      S   2      P   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    4.0607     0.0000 
   P   3    0.9999     4.7031     0.0000 
   O   4    1.4142     5.4582     1.0000     0.0000 
   O   5    2.0000     5.4543     1.0001     1.4142     0.0000 
   O   6    1.4142     4.0554     1.0000     2.0000     1.4142     0.0000 
   O   7    1.2393     2.8220     2.0000     2.6458     2.9094     1.7321 
   O   8    3.1197     4.2637     2.6458     3.6056     2.5036     1.7321 
   N   9    4.0812     1.6181     4.3965     5.3215     4.8993     3.5129 
   N  10    3.1622     3.3318     3.0000     4.0000     3.1623     2.0000 
   N  11    5.5774     1.7820     6.0457     6.9125     6.6328     5.2267 
   C  12    2.6457     5.4116     1.7321     2.3941     0.9999     1.5060 
   C  13    2.3941     6.3929     1.7320     0.9999     1.5060     2.6457 
   C  14    2.5036     2.5876     2.6457     3.6056     3.1196     1.7320 
   C  15    1.5060     3.0608     1.7321     2.6458     2.3942     1.0000 
   C  16    3.0881     1.6180     3.4641     4.3590     4.0577     2.6458 
   C  17    3.1196     7.1793     2.6458     1.7320     2.5036     3.6056 
   C  18    3.6056     6.3178     2.6458     3.1196     1.7320     2.5036 
   C  19    3.0713     1.0000     3.7046     4.4622     4.4739     3.0883 
   C  20    4.5775     1.0000     5.0580     5.9151     5.6756     4.2636 
   C  21    4.0576     5.0580     3.4641     4.3589     3.0880     2.6457 
   H  22    2.1997     4.7970     1.4156     2.2716     1.0813     0.9207 
   H  23    2.9967     5.2620     2.1829     2.9527     1.5968     1.6768 
   H  24    2.2716     6.1149     1.4157     1.0813     0.9207     2.1997 
   H  25    2.9526     6.8848     2.1829     1.5967     1.6768     2.9967 
   H  26    3.8024     6.1021     2.9084     3.5257     2.1115     2.5468 
   H  27    3.5256     7.5571     2.9083     2.1114     2.5468     3.8024 
   H  28    3.6354     7.6918     3.2380     2.2900     3.1229     4.2100 
   H  29    2.7933     6.8368     2.5120     1.5200     2.6112     3.5086 
   H  30    4.2100     6.8927     3.2380     3.6354     2.2900     3.1229 
   H  31    3.5086     6.5849     2.5121     2.7933     1.5200     2.6112 
   H  32    2.6639     1.4537     3.4125     4.0767     4.2656     2.9448 
   H  33    5.9072     1.9172     6.4475     7.2755     7.0886     5.6754 
   H  34    5.9166     2.3266     6.3024     7.2080     6.8143     5.4300 
   H  35    4.2867     4.7410     3.8121     4.7546     3.5620     2.9083 
   H  36    4.6522     5.5839     4.0131     4.8708     3.5450     3.2380 
   H  37    3.9142     5.4275     3.1995     4.0203     2.6744     2.5121 

              O   7      O   8      N   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.0001     0.0000 
   N   9    2.9964     3.0884     0.0000 
   N  10    2.6457     1.0001     2.0886     0.0000 
   N  11    4.3771     4.8529     1.7819     3.8542     0.0000 
   C  12    3.2349     1.7527     4.5739     2.6085     6.3525     0.0000 
   C  13    3.6055     4.0000     6.1232     4.5825     7.7767     2.4494 
   C  14    1.7321     1.7321     1.7820     1.0000     3.5201     2.8754 
   C  15    1.0000     2.0000     2.6767     1.7320     4.3154     2.4495 
   C  16    2.0000     2.6458     1.0000     1.7320     2.5875     3.8730 
   C  17    4.3589     5.0000     7.0345     5.5678     8.6435     3.4252 
   C  18    4.2342     2.3108     5.3473     3.2869     7.1272     1.0000 
   C  19    1.8366     3.5129     1.6181     2.6767     2.5876     4.4911 
   C  20    3.3805     4.0554     1.0000     3.0608     0.9999     5.4543 
   C  21    4.0000     1.0000     3.7046     1.7321     5.3865     2.1466 
   H  22    2.6506     1.4228     4.0112     2.1296     5.7822     0.6200 
   H  23    3.3735     1.2638     4.2664     2.2148     6.0468     0.6201 
   H  24    3.4020     3.4240     5.7116     4.0630     7.4086     1.8326 
   H  25    4.1347     4.1528     6.5086     4.8385     8.2023     2.4738 
   H  26    4.2599     1.9230     5.0098     2.9227     6.7757     1.1767 
   H  27    4.7546     5.0383     7.2951     5.6972     8.9533     3.3660 
   H  28    4.8708     5.6200     7.6106     6.1809     9.1944     4.0361 
   H  29    4.0203     5.0382     6.8203     5.5054     8.3681     3.5919 
   H  30    4.8539     2.7839     5.8614     3.7800     7.6339     1.6200 
   H  31    4.2987     2.7839     5.7321     3.7194     7.5133     1.1765 
   H  32    1.4355     3.6766     2.2160     2.9537     3.1609     4.4191 
   H  33    4.6812     5.4144     2.3266     4.4144     0.6201     6.8639 
   H  34    4.7526     4.8561     1.9172     3.8749     0.6200     6.4469 
   H  35    4.0478     1.1766     3.2906     1.5201     4.9046     2.6721 
   H  36    4.6201     1.6200     4.1623     2.2901     5.7798     2.5622 
   H  37    4.0478     1.1765     4.1700     2.1115     5.8942     1.6866 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   C  15    3.4641     0.9999     0.0000 
   C  16    5.1962     1.0000     1.7320     0.0000 
   C  17    1.0000     5.2915     4.3590     6.0828     0.0000 
   C  18    2.8754     3.7417     3.4252     4.7397     3.7417     0.0000 
   C  19    5.3932     1.7821     2.0886     1.0000     6.1865     5.4278 
   C  20    6.7871     2.5876     3.3317     1.6180     7.6466     6.2752 
   C  21    4.5826     2.6458     3.0000     3.4641     5.5678     2.2679 
   H  22    2.5786     2.2809     1.8326     3.2731     3.5785     1.5968 
   H  23    3.0676     2.6770     2.4738     3.6707     4.0452     1.0813 
   H  24    0.6200     3.9317     3.1022     4.8211     1.5968     2.2809 
   H  25    0.6200     4.7287     3.8918     5.6148     1.0812     2.6771 
   H  26    3.4039     3.5154     3.3661     4.4947     4.3080     0.6201 
   H  27    1.1766     5.5256     4.6403     6.3723     0.6199     3.5155 
   H  28    1.6200     5.8808     4.9340     6.6487     0.6200     4.3080 
   H  29    1.1765     5.1221     4.1517     5.8449     0.6200     4.0509 
   H  30    3.2678     4.3080     4.0361     5.3006     4.0509     0.6200 
   H  31    2.3913     4.0509     3.5920     5.0492     3.1954     0.6200 
   H  32    5.0410     1.9763     1.9696     1.4538     5.7780     5.3923 
   H  33    8.1707     4.0025     4.7308     3.0317     9.0068     7.6674 
   H  34    8.0325     3.6991     4.5737     2.8491     8.9307     7.1607 
   H  35    5.0675     2.5121     3.0633     3.1995     6.0625     2.8803 
   H  36    5.0105     3.2380     3.6200     4.0131     5.9770     2.4549 
   H  37    4.1339     2.9083     3.0634     3.8121     5.1005     1.6614 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.6180     0.0000 
   C  21    4.3965     4.7031     0.0000 
   H  22    3.8718     4.8672     2.0874     0.0000 
   H  23    4.3974     5.1949     1.5284     0.7970     0.0000 
   H  24    5.1177     6.4317     3.9716     2.0020     2.4519     0.0000 
   H  25    5.8856     7.2231     4.6147     2.7434     3.0871     0.7970 
   H  26    5.2634     5.9687     1.6975     1.6344     0.8924     2.7926 
   H  27    6.5583     7.9636     5.5055     3.6230     3.9785     1.6343 
   H  28    6.7062     8.1955     6.1810     4.1984     4.6561     2.2128 
   H  29    5.8568     7.3682     5.6971     3.6405     4.2032     1.7880 
   H  30    6.0188     6.8083     2.5457     2.2128     1.6310     2.7110 
   H  31    5.6557     6.6256     2.8590     1.7880     1.5201     1.8372 
   H  32    0.6200     2.2160     4.6191     3.8021     4.4118     4.8247 
   H  33    2.8491     1.4158     5.9818     6.2806     6.5861     7.8330 
   H  34    3.0317     1.4158     5.2832     5.9037     6.0894     7.6283 
   H  35    4.1757     4.2887     0.6200     2.5101     2.0687     4.4676 
   H  36    4.9666     5.1615     0.6200     2.6093     1.9490     4.3919 
   H  37    4.6895     5.1588     0.6199     1.7841     1.0779     3.5152 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.2587     0.0000 
   H  27    0.8924     4.1130     0.0000 
   H  28    1.6309     4.8873     0.8768     0.0000 
   H  29    1.5200     4.5792     1.2399     0.8768     0.0000 
   H  30    2.9698     0.8769     3.7416     4.5791     4.4259     0.0000 
   H  31    2.1174     1.2401     2.9273     3.7417     3.5525     0.8768 
   H  32    5.5671     5.2983     6.1874     6.2716     5.4088     6.0002 
   H  33    8.6214     7.3364     9.3456     9.5410     8.6991     8.1873 
   H  34    8.4253     6.7652     9.2064     9.4977     8.6904     7.6357 
   H  35    5.1449     2.3169     6.0373     6.6801     6.1504     3.1650 
   H  36    4.9811     1.8385     5.8625     6.5813     6.1521     2.5880 
   H  37    4.1099     1.0790     4.9941     5.7056     5.2780     1.9269 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    5.5543     0.0000 
   H  33    8.0326     3.3664     0.0000 
   H  34    7.5863     3.6317     1.0738     0.0000 
   H  35    3.4630     4.4737     5.5110     4.7581     0.0000 
   H  36    3.0727     5.2143     6.3872     5.6216     0.8769     0.0000 
   H  37    2.2639     4.8401     6.4778     5.8269     1.2400     0.8768 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   S   1    0.0363523171
   S   2   -0.0604081480
   P   3    0.3636268108
   O   4   -0.3019441580
   O   5   -0.3019441580
   O   6   -0.3894512885
   O   7   -0.2427033191
   O   8   -0.3963849796
   N   9   -0.2232695435
   N  10   -0.0759015692
   N  11   -0.3375060560
   C  12    0.0548046305
   C  13    0.0548046305
   C  14    0.2121745345
   C  15    0.3690594627
   C  16    0.1086137007
   C  17   -0.0410497659
   C  18   -0.0410497659
   C  19    0.0067278265
   C  20    0.1561622735
   C  21    0.1072188373
   H  22    0.0562238663
   H  23    0.0562238663
   H  24    0.0562238663
   H  25    0.0562238663
   H  26    0.0251846467
   H  27    0.0251846467
   H  28    0.0251846467
   H  29    0.0251846467
   H  30    0.0251846467
   H  31    0.0251846467
   H  32    0.0716343921
   H  33    0.1441977886
   H  34    0.1441977886
   H  35    0.0686781377
   H  36    0.0686781377
   H  37    0.0686781377


BOND ANGLES
  19    2   20  Car   S2  Car    107.998
   1    3    4   S2    P   O3     90.004
   1    3    5   S2    P   O3    179.974
   1    3    6   S2    P   O3     90.004
   4    3    5   O3    P   O3     89.996
   4    3    6   O3    P   O3    179.974
   5    3    6   O3    P   O3     89.996
   3    4   13    P   O3   C3    120.003
   3    5   12    P   O3   C3    119.999
   3    6   15    P   O3   C2    119.997
  10    8   21   N2   O2   C3    120.004
  16    9   20  Car  Nar  Car    107.997
   8   10   14   O2   N2   C2    120.004
  20   11   33  Car  Npl   HC    120.000
  20   11   34  Car  Npl   HC    120.010
  33   11   34   HC  Npl   HC    119.990
   5   12   18   O3   C3   C3    120.003
   5   12   22   O3   C3   HC     80.009
   5   12   23   O3   C3   HC    159.995
  18   12   22   C3   C3   HC    159.988
  18   12   23   C3   C3   HC     80.001
  22   12   23   HC   C3   HC     79.986
   4   13   17   O3   C3   C3    120.003
   4   13   24   O3   C3   HC     80.009
   4   13   25   O3   C3   HC    160.003
  17   13   24   C3   C3   HC    159.988
  17   13   25   C3   C3   HC     79.994
  24   13   25   HC   C3   HC     79.994
  10   14   15   N2   C2   C2    120.001
  10   14   16   N2   C2  Car    119.998
  15   14   16   C2   C2  Car    120.001
   6   15    7   O3   C2   O2    119.997
   6   15   14   O3   C2   C2    120.001
   7   15   14   O2   C2   C2    120.002
   9   16   14  Nar  Car   C2    126.000
   9   16   19  Nar  Car  Car    108.003
  14   16   19   C2  Car  Car    125.997
  13   17   27   C3   C3   HC     90.002
  13   17   28   C3   C3   HC    179.974
  13   17   29   C3   C3   HC     89.991
  27   17   28   HC   C3   HC     90.007
  27   17   29   HC   C3   HC    179.974
  28   17   29   HC   C3   HC     90.000
  12   18   26   C3   C3   HC     90.003
  12   18   30   C3   C3   HC    179.974
  12   18   31   C3   C3   HC     89.991
  26   18   30   HC   C3   HC     90.006
  26   18   31   HC   C3   HC    179.974
  30   18   31   HC   C3   HC     90.000
   2   19   16   S2  Car  Car    107.998
   2   19   32   S2  Car   HC    125.997
  16   19   32  Car  Car   HC    126.004
   2   20    9   S2  Car  Nar    108.003
   2   20   11   S2  Car  Npl    125.998
   9   20   11  Nar  Car  Npl    125.999
   8   21   35   O2   C3   HC     89.999
   8   21   36   O2   C3   HC    179.974
   8   21   37   O2   C3   HC     89.999
  35   21   36   HC   C3   HC     90.000
  35   21   37   HC   C3   HC    179.974
  36   21   37   HC   C3   HC     90.002


TORSION ANGLES
  20    2   19   16      0.026
  20    2   19   32    179.974
  19    2   20    9      0.026
  19    2   20   11    179.974
   1    3    4   13    179.974
   5    3    4   13      0.026
   6    3    4   13      0.026
   1    3    5   12    179.974
   4    3    5   12    179.974
   6    3    5   12      0.026
   1    3    6   15      0.026
   4    3    6   15    179.974
   5    3    6   15    179.974
   3    4   13   17    179.974
   3    4   13   24      0.026
   3    4   13   25      0.026
   3    5   12   18    179.974
   3    5   12   22      0.026
   3    5   12   23      0.026
   3    6   15    7      0.026
   3    6   15   14    179.974
  21    8   10   14    179.974
  10    8   21   35      0.026
  10    8   21   36      0.026
  10    8   21   37    179.974
  20    9   16   14    179.974
  20    9   16   19      0.026
  16    9   20    2      0.026
  16    9   20   11    179.974
   8   10   14   15      0.026
   8   10   14   16    179.974
  33   11   20    2      0.026
  33   11   20    9    179.974
  34   11   20    2    179.974
  34   11   20    9      0.026
   5   12   18   26    179.974
   5   12   18   30      0.026
   5   12   18   31      0.026
  22   12   18   26      0.026
  22   12   18   30    179.974
  22   12   18   31    179.974
  23   12   18   26      0.026
  23   12   18   30    179.974
  23   12   18   31    179.974
   4   13   17   27    179.974
   4   13   17   28      0.026
   4   13   17   29      0.026
  24   13   17   27      0.026
  24   13   17   28    179.974
  24   13   17   29    179.974
  25   13   17   27      0.026
  25   13   17   28    179.974
  25   13   17   29    179.974
  10   14   15    6      0.026
  10   14   15    7    179.974
  16   14   15    6    179.974
  16   14   15    7      0.026
  10   14   16    9      0.026
  10   14   16   19    179.974
  15   14   16    9    179.974
  15   14   16   19      0.026
   9   16   19    2      0.026
   9   16   19   32    179.974
  14   16   19    2    179.974
  14   16   19   32      0.026