Sign In Join Free

Products Information

(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-1-(3-oxidobenzotriazol-3-ium-1-yl)ethanone
(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-1-(3-oxidobenzotriazol-3-ium-1-yl)ethanone ID: AN-36681
CAS:78162-04-6
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:s1cc(nc1N)/C(=N/OC)/C(=O)n1n[n+]([O-])c2c1cccc2	14001788
FORMULA: C12H10N6O3S
MASS: 318.3112
EXACT MASS: 318.0535092
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    6.4167     0.0000 
   O   3    2.8219     4.3070     0.0000 
   O   4    4.2636     2.4233     3.0001     0.0000 
   N   5    4.0554     2.5788     1.7321     1.7320     0.0000 
   N   6    5.5702     1.0001     3.3236     1.9642     1.6094     0.0000 
   N   7    4.6432     1.7764     2.6708     1.0956     0.9940     0.9940 
   N   8    1.6180     5.4561     2.9963     3.0884     3.5129     4.7648 
   N   9    3.3317     3.3980     2.6458     1.0001     2.0000     2.8139 
   N  10    1.7820     7.2363     4.3771     4.8529     5.2267     6.5412 
   C  11    4.7684     2.5819     2.0846     2.6031     0.9941     1.6117 
   C  12    5.6390     1.7764     3.0569     2.7036     1.6117     0.9941 
   C  13    4.9115     3.4783     2.0895     3.5355     1.8228     2.5576 
   C  14    3.0608     3.5105     1.0000     2.0000     1.0000     2.5787 
   C  15    6.4994     2.2533     3.7901     3.6832     2.5576     1.8228 
   C  16    5.8794     3.7443     3.0636     4.3309     2.6956     2.9792 
   C  17    2.5876     3.8434     1.7320     1.7321     1.7320     3.0518 
   C  18    6.6051     3.2418     3.7928     4.3920     2.9792     2.6956 
   C  19    1.6180     4.8421     2.0000     2.6458     2.6458     4.0464 
   C  20    1.0000     5.5222     1.8365     3.5129     3.0883     4.6387 
   C  21    1.0000     6.3817     3.3805     4.0555     4.2636     5.6356 
   C  22    5.0580     2.3763     4.0001     1.0000     2.6458     2.3372 
   H  23    4.4866     3.9874     1.7003     3.7140     1.9872     3.0271 
   H  24    7.0345     2.1272     4.3690     3.9397     3.0271     1.9872 
   H  25    6.0868     4.3603     3.3201     4.8918     3.2152     3.5979 
   H  26    7.1921     3.6503     4.3728     4.9793     3.5979     3.2152 
   H  27    1.4537     5.4790     1.4354     3.6766     2.9448     4.5449 
   H  28    1.9172     7.7752     4.6812     5.4144     5.6754     7.0473 
   H  29    2.3266     7.2721     4.7526     4.8560     5.4300     6.6437 
   H  30    5.4275     1.7674     4.0478     1.1765     2.5120     1.8547 
   H  31    5.5837     2.5517     4.6200     1.6199     3.2379     2.7315 
   H  32    4.7410     2.9897     4.0478     1.1766     2.9082     2.8728 

              N   7      N   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    3.7732     0.0000 
   N   9    1.8352     2.0886     0.0000 
   N  10    5.5516     1.7819     3.8541     0.0000 
   C  11    1.6095     4.4305     2.9906     6.0918     0.0000 
   C  12    1.6095     5.1057     3.3731     6.8353     1.0000     0.0000 
   C  13    2.5962     4.8957     3.7756     6.4240     1.0000     1.7320 
   C  14    1.7763     2.6768     1.7321     4.3155     1.7763     2.5818 
   C  15    2.5962     6.0700     4.3731     7.7776     1.7320     1.0000 
   C  16    3.3000     5.8945     4.6905     7.4187     1.7320     2.0000 
   C  17    2.0845     1.7821     1.0000     3.5201     2.6708     3.3251 
   C  18    3.3000     6.4175     4.9432     8.0405     2.0000     1.7320 
   C  19    3.0842     1.0000     1.7320     2.5875     3.5072     4.2573 
   C  20    3.7467     1.6180     2.6766     2.5876     3.7712     4.6546 
   C  21    4.6564     1.0000     3.0608     0.9999     5.1068     5.8752 
   C  22    1.7953     3.7047     1.7321     5.3865     3.4039     3.2606 
   H  23    2.8922     4.6476     3.7908     6.0773     1.4158     2.2901 
   H  24    2.8922     6.5163     4.7178     8.2507     2.2901     1.4158 
   H  25    3.8842     6.2497     5.1882     7.6967     2.2900     2.6199 
   H  26    3.8842     7.0349     5.5553     8.6493     2.6199     2.2900 
   H  27    3.7280     2.2160     2.9537     3.1609     3.4904     4.4305 
   H  28    6.0646     2.3266     4.4144     0.6201     6.5005     7.2871 
   H  29    5.6496     1.9172     3.8748     0.6200     6.3398     7.0213 
   H  30    1.5510     4.1701     2.1115     5.8942     3.1259     2.8263 
   H  31    2.3412     4.1623     2.2901     5.7798     3.9463     3.7006 
   H  32    2.1929     3.2906     1.5201     4.9046     3.7643     3.7474 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.2532     0.0000 
   C  15    2.0000     3.4782     0.0000 
   C  16    1.0000     3.2418     1.7320     0.0000 
   C  17    3.2470     1.0000     4.2883     4.2280     0.0000 
   C  18    1.7320     3.7443     1.0000     1.0000     4.6690     0.0000 
   C  19    3.9113     1.7321     5.1910     4.9112     1.0000     5.4721 
   C  20    3.9235     2.0886     5.5029     4.9000     1.7820     5.6084 
   C  21    5.4241     3.3318     6.8043     6.4188     2.5876     7.0456 
   C  22    4.3831     3.0000     4.1594     5.0873     2.6459     4.9925 
   H  23    0.6200     2.1272     2.6200     1.4158     3.1201     2.2901 
   H  24    2.6200     3.9873     0.6200     2.2901     4.7377     1.4158 
   H  25    1.4157     3.6503     2.2900     0.6200     4.6492     1.4158 
   H  26    2.2900     4.3602     1.4157     1.4158     5.2887     0.6200 
   H  27    3.5043     1.9696     5.2128     4.4524     1.9762     5.2221 
   H  28    6.7593     4.7310     8.2084     7.7436     4.0025     8.4148 
   H  29    6.7516     4.5737     7.9872     7.7512     3.6991     8.3178 
   H  30    4.1244     3.0634     3.6666     4.7399     2.9083     4.5479 
   H  31    4.9372     3.6200     4.5409     5.5948     3.2380     5.4243 
   H  32    4.7096     3.0634     4.6825     5.4829     2.5121     5.4713 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.6180     1.6180     0.0000 
   C  22    3.4642     4.3965     4.7032     0.0000 
   H  23    3.6485     3.5218     5.0807     4.6291     0.0000 
   H  24    5.6729     6.0433     7.2908     4.2817     3.2400     0.0000 
   H  25    5.2538     5.1343     6.7005     5.6774     1.6199     2.8059 
   H  26    6.0858     6.1984     7.6530     5.5394     2.8059     1.6199 
   H  27    1.4537     0.6200     2.2160     4.6191     3.0476     5.7805 
   H  28    3.0317     2.8491     1.4158     5.9819     6.3709     8.7021 
   H  29    2.8491     3.0317     1.4158     5.2832     6.4470     8.4300 
   H  30    3.8121     4.6894     5.1589     0.6200     4.4431     3.7367 
   H  31    4.0130     4.9665     5.1615     0.6199     5.2120     4.5913 
   H  32    3.1995     4.1757     4.2888     0.6200     4.8871     4.8447 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6200     0.0000 
   H  27    4.6377     5.7940     0.0000 
   H  28    7.9822     9.0158     3.3664     0.0000 
   H  29    8.0652     8.9330     3.6317     1.0739     0.0000 
   H  30    5.3460     5.0686     4.8400     6.4778     5.8268     0.0000 
   H  31    6.1954     5.9448     5.2142     6.3872     5.6215     0.8768 
   H  32    6.0542     6.0371     4.4737     5.5110     4.7581     1.2400 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0604089004
   O   2   -0.5943101255
   O   3   -0.2631631906
   O   4   -0.3964271520
   N   5   -0.1321410459
   N   6   -0.0275218513
   N   7    0.1165394325
   N   8   -0.2233275791
   N   9   -0.0776191129
   N  10   -0.3375060589
   C  11    0.1491544745
   C  12    0.2741365666
   C  13   -0.0293767754
   C  14    0.3070112955
   C  15    0.0156610545
   C  16   -0.0593259251
   C  17    0.1944258386
   C  18   -0.0552831308
   C  19    0.1069614778
   C  20    0.0066702927
   C  21    0.1561614079
   C  22    0.1072180434
   H  23    0.0640925206
   H  24    0.0685191953
   H  25    0.0618276358
   H  26    0.0619679772
   H  27    0.0716336545
   H  28    0.1441977886
   H  29    0.1441977886
   H  30    0.0686781344
   H  31    0.0686781344
   H  32    0.0686781344


BOND ANGLES
  20    1   21  Car   S2  Car    108.004
   9    4   22   N2   O2   C3    119.997
   7    5   11  Nar  Nar  Car    108.103
   7    5   14  Nar  Nar   C2    125.953
  11    5   14  Car  Nar   C2    125.944
   2    6    7   O-  Nar  Nar    125.955
   2    6   12   O-  Nar  Car    125.942
   7    6   12  Nar  Nar  Car    108.103
   5    7    6  Nar  Nar  Nar    108.098
  19    8   21  Car  Nar  Car    108.000
   4    9   17   O2   N2   C2    119.997
  21   10   28  Car  Npl   HC    120.002
  21   10   29  Car  Npl   HC    120.009
  28   10   29   HC  Npl   HC    119.989
   5   11   12  Nar  Car  Car    107.848
   5   11   13  Nar  Car  Car    132.151
  12   11   13  Car  Car  Car    120.001
   6   12   11  Nar  Car  Car    107.848
   6   12   15  Nar  Car  Car    132.151
  11   12   15  Car  Car  Car    120.001
  11   13   16  Car  Car  Car    119.999
  11   13   23  Car  Car   HC    120.001
  16   13   23  Car  Car   HC    120.001
   3   14    5   O2   C2  Nar    120.009
   3   14   17   O2   C2   C2    119.990
   5   14   17  Nar   C2   C2    120.002
  12   15   18  Car  Car  Car    119.999
  12   15   24  Car  Car   HC    120.001
  18   15   24  Car  Car   HC    120.001
  13   16   18  Car  Car  Car    120.001
  13   16   25  Car  Car   HC    119.998
  18   16   25  Car  Car   HC    120.002
   9   17   14   N2   C2   C2    119.998
   9   17   19   N2   C2  Car    119.995
  14   17   19   C2   C2  Car    120.007
  15   18   16  Car  Car  Car    120.001
  15   18   26  Car  Car   HC    119.998
  16   18   26  Car  Car   HC    120.002
   8   19   17  Nar  Car   C2    126.004
   8   19   20  Nar  Car  Car    108.000
  17   19   20   C2  Car  Car    125.996
   1   20   19   S2  Car  Car    107.997
   1   20   27   S2  Car   HC    125.998
  19   20   27  Car  Car   HC    126.004
   1   21    8   S2  Car  Nar    107.999
   1   21   10   S2  Car  Npl    126.006
   8   21   10  Nar  Car  Npl    125.995
   4   22   30   O2   C3   HC     89.991
   4   22   31   O2   C3   HC    179.974
   4   22   32   O2   C3   HC     89.996
  30   22   31   HC   C3   HC     90.006
  30   22   32   HC   C3   HC    179.974
  31   22   32   HC   C3   HC     90.007


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