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ethyl 2-(2-aminothiazol-5-yl)sulfanylacetate
ethyl 2-(2-aminothiazol-5-yl)sulfanylacetate ID: AN-27134
CAS:859522-19-3
Supplier:AN PharmaTech Co Ltd

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SMILES:S(CC(=O)OCC)c1sc(nc1)N	21455623
FORMULA: C7H10N2O2S2
MASS: 218.2965
EXACT MASS: 218.0183696
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.7819     0.0000 
   O   3    2.6458     4.3965     0.0000 
   O   4    2.0001     3.6779     1.7321     0.0000 
   N   5    2.5876     1.6180     4.7031     4.5663     0.0000 
   N   6    3.5201     1.7820     6.0458     5.4574     1.7821     0.0000 
   C   7    1.0001     2.6767     1.7320     1.7321     3.0608     4.3155 
   C   8    3.4642     5.2445     1.0000     2.0000     5.6742     6.9460 
   C   9    1.0000     1.0000     3.4641     3.0000     1.6180     2.5876 
   C  10    1.7321     3.5128     1.0000     1.0001     4.0553     5.2267 
   C  11    4.3590     6.1232     1.7320     3.0000     6.3929     7.7768 
   C  12    1.7820     1.6180     3.7046     3.6779     1.0000     2.5876 
   C  13    2.5875     1.0000     5.0579     4.5663     0.9999     1.0001 
   H  14    1.0813     2.4138     2.1829     2.3452     2.5233     3.9183 
   H  15    1.5968     3.1692     1.4155     2.0295     3.2946     4.7141 
   H  16    3.8918     5.6707     1.5967     2.1943     6.2058     7.4048 
   H  17    3.1022     4.8783     1.0813     1.4331     5.4666     6.6198 
   H  18    4.1517     5.8759     1.5200     3.0633     6.0058     7.4695 
   H  19    4.9341     6.6852     2.2901     3.6200     6.8740     8.3107 
   H  20    4.6404     6.4210     2.1115     3.0634     6.8146     8.1199 
   H  21    1.9763     2.2159     3.4125     3.6730     1.4537     3.1609 
   H  22    4.0024     2.3266     6.4475     5.9730     1.9172     0.6200 
   H  23    3.6990     1.9172     6.3024     5.5512     2.3266     0.6199 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.7320     4.3589     0.0000 
   C  10    0.9999     1.7321     2.6457     0.0000 
   C  11    3.4641     0.9999     5.1961     2.6458     0.0000 
   C  12    2.0885     4.6797     0.9999     3.0882     5.3932     0.0000 
   C  13    3.3317     5.9717     1.6180     4.2635     6.7871     1.6180 
   H  14    0.6200     3.1513     1.4155     1.5967     3.8917     1.5290 
   H  15    0.6200     2.4059     2.1829     1.0812     3.1021     2.2947 
   H  16    3.1512     0.6199     4.8281     2.1829     1.0812     5.2190 
   H  17    2.4060     0.6201     4.0507     1.4157     1.5968     4.4910 
   H  18    3.1994     1.1765     4.9155     2.5120     0.6200     5.0116 
   H  19    4.0131     1.6200     5.7415     3.2381     0.6201     5.8776 
   H  20    3.8121     1.1766     5.5323     2.9084     0.6201     5.8160 
   H  21    1.9696     4.4089     1.4537     2.9447     5.0410     0.6200 
   H  22    4.7308     7.3756     3.0316     5.6753     8.1707     2.8491 
   H  23    4.5737     7.1615     2.8491     5.4299     8.0325     3.0317 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.9194     0.0000 
   H  15    3.7158     0.7971     0.0000 
   H  16    6.4461     3.6918     2.9752     0.0000 
   H  17    5.6680     2.9753     2.3121     0.7970     0.0000 
   H  18    6.4718     3.5531     2.7562     1.5200     1.7880     0.0000 
   H  19    7.3158     4.4027     3.6063     1.6310     2.2129     0.8769 
   H  20    7.1424     4.2936     3.5240     0.8924     1.6344     1.2401 
   H  21    2.2159     1.3521     2.0054     4.9803     4.2975     4.6131 
   H  22    1.4158     4.2829     5.0788     7.8582     7.0823     7.8302 
   H  23    1.4158     4.2408     5.0256     7.5851     6.7912     7.7645 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    5.4882     5.5055     0.0000 
   H  22    8.6851     8.5428     3.3664     0.0000 
   H  23    8.5867     8.3380     3.6317     1.0738     0.0000 



ATOMIC CHARGES
   S   1   -0.1052884140
   S   2   -0.0463520302
   O   3   -0.4643343503
   O   4   -0.2499113599
   N   5   -0.2323645941
   N   6   -0.3374956647
   C   7    0.0961760490
   C   8    0.0896740798
   C   9    0.0668183786
   C  10    0.3173878763
   C  11   -0.0305880960
   C  12    0.0503295851
   C  13    0.1564830190
   H  14    0.0494052175
   H  15    0.0494052175
   H  16    0.0694458753
   H  17    0.0694458753
   H  18    0.0262269609
   H  19    0.0262269609
   H  20    0.0262269609
   H  21    0.0846865624
   H  22    0.1441979455
   H  23    0.1441979455


BOND ANGLES
   7    1    9   C3   S3  Car    119.994
   9    2   13  Car   S2  Car    107.997
   8    3   10   C3   O3   C2    120.005
  12    5   13  Car  Nar  Car    108.000
  13    6   22  Car  Npl   HC    119.990
  13    6   23  Car  Npl   HC    120.004
  22    6   23   HC  Npl   HC    120.005
   1    7   10   S3   C3   C2    119.999
   1    7   14   S3   C3   HC     79.998
   1    7   15   S3   C3   HC    160.004
  10    7   14   C2   C3   HC    160.003
  10    7   15   C2   C3   HC     79.997
  14    7   15   HC   C3   HC     80.006
   3    8   11   O3   C3   C3    120.001
   3    8   16   O3   C3   HC    159.995
   3    8   17   O3   C3   HC     79.999
  11    8   16   C3   C3   HC     80.003
  11    8   17   C3   C3   HC    160.000
  16    8   17   HC   C3   HC     79.996
   1    9    2   S3  Car   S2    125.993
   1    9   12   S3  Car  Car    126.006
   2    9   12   S2  Car  Car    108.001
   3   10    4   O3   C2   O2    119.992
   3   10    7   O3   C2   C3    120.003
   4   10    7   O2   C2   C3    120.004
   8   11   18   C3   C3   HC     89.995
   8   11   19   C3   C3   HC    179.974
   8   11   20   C3   C3   HC     89.999
  18   11   19   HC   C3   HC     90.006
  18   11   20   HC   C3   HC    179.974
  19   11   20   HC   C3   HC     90.000
   5   12    9  Nar  Car  Car    108.000
   5   12   21  Nar  Car   HC    125.997
   9   12   21  Car  Car   HC    126.002
   2   13    5   S2  Car  Nar    108.001
   2   13    6   S2  Car  Npl    125.995
   5   13    6  Nar  Car  Npl    126.004


TORSION ANGLES
   9    1    7   10    179.974
   9    1    7   14      0.026
   9    1    7   15      0.026
   7    1    9    2    179.974
   7    1    9   12      0.026
  13    2    9    1    179.974
  13    2    9   12      0.026
   9    2   13    5      0.026
   9    2   13    6    179.974
  10    3    8   11    179.974
  10    3    8   16      0.026
  10    3    8   17      0.026
   8    3   10    4      0.026
   8    3   10    7    179.974
  13    5   12    9      0.026
  13    5   12   21    179.974
  12    5   13    2      0.026
  12    5   13    6    179.974
  22    6   13    2    179.974
  22    6   13    5      0.026
  23    6   13    2      0.026
  23    6   13    5    179.974
   1    7   10    3    179.974
   1    7   10    4      0.026
  14    7   10    3      0.026
  14    7   10    4    179.974
  15    7   10    3      0.026
  15    7   10    4    179.974
   3    8   11   18      0.026
   3    8   11   19    179.974
   3    8   11   20    179.974
  16    8   11   18    179.974
  16    8   11   19      0.026
  16    8   11   20      0.026
  17    8   11   18    179.974
  17    8   11   19      0.026
  17    8   11   20      0.026
   1    9   12    5    179.974
   1    9   12   21      0.026
   2    9   12    5      0.026
   2    9   12   21    179.974