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2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one ID: AN-49574
CAS:1629-95-4
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c2c(nc1N)CC(CC2=O)(C)C	587874
FORMULA: C9H12N2OS
MASS: 196.2694
EXACT MASS: 196.0670340
INTERATOMIC DISTANCES

              S   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.1710     0.0000 
   N   3    1.6094     3.3393     0.0000 
   N   4    1.7763     3.9411     1.7763     0.0000 
   C   5    2.9792     2.6457     2.6956     4.2911     0.0000 
   C   6    2.5576     3.0000     1.8228     3.5401     1.0000     0.0000 
   C   7    2.6956     1.7320     2.9792     4.2911     1.0000     1.7320 
   C   8    3.9028     3.1196     3.6909     5.2856     1.0000     1.9318 
   C   9    3.8488     3.6326     3.2275     4.9540     1.0000     1.4142 
   C  10    1.6117     2.6457     0.9941     2.5788     1.7320     1.0000 
   C  11    1.8228     1.0000     2.5576     3.5401     1.7320     2.0000 
   C  12    0.9941     1.7320     1.6117     2.5788     2.0000     1.7320 
   C  13    0.9940     3.1210     0.9940     1.0000     3.3000     2.5962 
   H  14    3.1756     3.4977     2.3102     4.0710     1.0812     0.6199 
   H  15    2.6824     3.4977     1.5645     3.3405     1.5968     0.6200 
   H  16    2.9036     1.4155     3.4519     4.6030     1.5967     2.3451 
   H  17    3.3146     2.1828     3.5000     4.8883     1.0813     2.0296 
   H  18    3.7415     2.6488     3.7928     5.2633     1.1766     2.1763 
   H  19    4.4920     3.5256     4.3091     5.9031     1.6200     2.5358 
   H  20    4.1514     3.6354     3.6918     5.3798     1.1766     1.8699 
   H  21    4.1551     3.6000     3.7237     5.4030     1.1766     1.9037 
   H  22    4.4159     4.2476     3.6571     5.4172     1.6200     1.9038 
   H  23    3.6237     3.7683     2.7814     4.5453     1.1766     1.0698 
   H  24    2.3207     4.4911     1.9124     0.6200     4.5720     3.7347 
   H  25    1.9124     3.9843     2.3207     0.6200     4.6880     4.0120 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4142     0.0000 
   C   9    1.9318     1.0000     0.0000 
   C  10    2.0000     2.7320     2.3941     0.0000 
   C  11    1.0000     2.3942     2.7320     1.7320     0.0000 
   C  12    1.7320     2.9093     2.9093     1.0000     1.0000     0.0000 
   C  13    3.3000     4.2911     4.0022     1.6095     2.5962     1.6095 
   H  14    2.0295     1.7618     0.9736     1.5967     2.5068     2.3450 
   H  15    2.3451     2.4655     1.7680     1.0812     2.5068     2.0295 
   H  16    0.6200     1.7679     2.4655     2.5067     1.0812     2.0294 
   H  17    0.6200     0.9737     1.7619     2.5068     1.5967     2.3451 
   H  18    1.0698     0.6200     1.5679     2.8015     2.0631     2.7583 
   H  19    1.9038     0.6200     1.4158     3.3520     2.9035     3.4980 
   H  20    1.9038     0.6200     0.5572     2.8015     2.8242     3.1762 
   H  21    1.8698     0.5572     0.6200     2.8242     2.8015     3.1762 
   H  22    2.5358     1.4158     0.6201     2.9035     3.3521     3.4980 
   H  23    2.1763     1.5678     0.6200     2.0631     2.8015     2.7583 
   H  24    4.6880     5.5720     5.1392     2.8401     4.0120     3.0233 
   H  25    4.5720     5.6676     5.4171     3.0233     3.7347     2.8401 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1597     0.0000 
   H  15    2.4828     0.7971     0.0000 
   H  16    3.6387     2.6462     2.9532     0.0000 
   H  17    3.8923     2.1562     2.6464     0.7970     0.0000 
   H  18    4.2636     2.1673     2.7699     1.2440     0.4752     0.0000 
   H  19    4.9074     2.3039     3.0449     2.1183     1.3473     0.8768 
   H  20    4.4066     1.5098     2.2922     2.3393     1.5617     1.2400 
   H  21    4.4266     1.5616     2.3393     2.2922     1.5098     1.1766 
   H  22    4.4946     1.3473     2.1183     3.0449     2.3040     2.0319 
   H  23    3.6345     0.4752     1.2441     2.7698     2.1674     2.0738 
   H  24    1.4158     4.2102     3.4377     5.0506     5.2652     5.6105 
   H  25    1.4158     4.5709     3.8711     4.8149     5.1845     5.5875 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    0.8057     0.0739     0.0000 
   H  22    1.6200     0.8057     0.8769     0.0000 
   H  23    2.0318     1.1766     1.2399     0.8768     0.0000 
   H  24    6.1920     5.6023     5.6328     5.5526     4.6759     0.0000 
   H  25    6.2781     5.8130     5.8306     5.9091     5.0461     1.0738 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   S   1   -0.0494658824
   O   2   -0.2914287636
   N   3   -0.2293577776
   N   4   -0.3374997755
   C   5   -0.0224502993
   C   6   -0.0035702067
   C   7    0.0165372064
   C   8   -0.0590671210
   C   9   -0.0590671210
   C  10    0.0615624438
   C  11    0.1720321227
   C  12    0.0789731880
   C  13    0.1563929790
   H  14    0.0333885050
   H  15    0.0333885050
   H  16    0.0350605017
   H  17    0.0350605017
   H  18    0.0235192065
   H  19    0.0235192065
   H  20    0.0235192065
   H  21    0.0235192065
   H  22    0.0235192065
   H  23    0.0235192065
   H  24    0.1441978772
   H  25    0.1441978772


BOND ANGLES
  12    1   13  Car   S2  Car    108.103
  10    3   13  Car  Nar  Car    108.103
  13    4   24  Car  Npl   HC    120.002
  13    4   25  Car  Npl   HC    120.002
  24    4   25   HC  Npl   HC    119.997
   6    5    7   C3   C3   C3    120.001
   6    5    8   C3   C3   C3    149.999
   6    5    9   C3   C3   C3     90.000
   7    5    8   C3   C3   C3     90.000
   7    5    9   C3   C3   C3    149.999
   8    5    9   C3   C3   C3     59.999
   5    6   10   C3   C3  Car    119.999
   5    6   14   C3   C3   HC     80.000
   5    6   15   C3   C3   HC    160.009
  10    6   14  Car   C3   HC    160.002
  10    6   15  Car   C3   HC     79.993
  14    6   15   HC   C3   HC     80.009
   5    7   11   C3   C3   C2    120.001
   5    7   16   C3   C3   HC    160.004
   5    7   17   C3   C3   HC     80.006
  11    7   16   C2   C3   HC     79.995
  11    7   17   C2   C3   HC    159.993
  16    7   17   HC   C3   HC     79.998
   5    8   18   C3   C3   HC     90.000
   5    8   19   C3   C3   HC    179.974
   5    8   20   C3   C3   HC     90.000
  18    8   19   HC   C3   HC     90.000
  18    8   20   HC   C3   HC    179.974
  19    8   20   HC   C3   HC     90.000
   5    9   21   C3   C3   HC     89.999
   5    9   22   C3   C3   HC    179.974
   5    9   23   C3   C3   HC     90.001
  21    9   22   HC   C3   HC     90.005
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     89.995
   3   10    6  Nar  Car   C3    132.151
   3   10   12  Nar  Car  Car    107.848
   6   10   12   C3  Car  Car    120.001
   2   11    7   O2   C2   C3    120.001
   2   11   12   O2   C2  Car    120.001
   7   11   12   C3   C2  Car    119.999
   1   12   10   S2  Car  Car    107.848
   1   12   11   S2  Car   C2    132.151
  10   12   11  Car  Car   C2    120.001
   1   13    3   S2  Car  Nar    108.098
   1   13    4   S2  Car  Npl    125.951
   3   13    4  Nar  Car  Npl    125.951


TORSION ANGLES
  13    1   12   10      0.026
  13    1   12   11    179.974
  12    1   13    3      0.026
  12    1   13    4    179.974
  13    3   10    6    179.974
  13    3   10   12      0.026
  10    3   13    1      0.026
  10    3   13    4    179.974
  24    4   13    1    179.974
  24    4   13    3      0.026
  25    4   13    1      0.026
  25    4   13    3    179.974
   7    5    6   10      0.026
   7    5    6   14    179.974
   7    5    6   15    179.974
   8    5    6   10    179.974
   8    5    6   14      0.026
   8    5    6   15      0.026
   9    5    6   10    179.974
   9    5    6   14      0.026
   9    5    6   15      0.026
   6    5    7   11      0.026
   6    5    7   16    179.974
   6    5    7   17    179.974
   8    5    7   11    179.974
   8    5    7   16      0.026
   8    5    7   17      0.026
   9    5    7   11    179.974
   9    5    7   16      0.026
   9    5    7   17      0.026
   6    5    8   18    179.974
   6    5    8   19    180.000
   6    5    8   20      0.026
   7    5    8   18      0.026
   7    5    8   19    180.000
   7    5    8   20    179.974
   9    5    8   18    179.974
   9    5    8   19    180.000
   9    5    8   20      0.026
   6    5    9   21    179.974
   6    5    9   22      0.026
   6    5    9   23      0.026
   7    5    9   21      0.026
   7    5    9   22    179.974
   7    5    9   23    179.974
   8    5    9   21      0.026
   8    5    9   22    179.974
   8    5    9   23    179.974
   5    6   10    3    179.974
   5    6   10   12      0.026
  14    6   10    3      0.026
  14    6   10   12    179.974
  15    6   10    3      0.026
  15    6   10   12    179.974
   5    7   11    2    179.974
   5    7   11   12      0.026
  16    7   11    2      0.026
  16    7   11   12    179.974
  17    7   11    2      0.026
  17    7   11   12    179.974
   3   10   12    1      0.026
   3   10   12   11    179.974
   6   10   12    1    179.974
   6   10   12   11      0.026
   2   11   12    1      0.026
   2   11   12   10    179.974
   7   11   12    1    179.974
   7   11   12   10      0.026