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ethyl 2-chloro-1,3-benzothiazole-6-carboxylate
ethyl 2-chloro-1,3-benzothiazole-6-carboxylate ID: AN-36630
CAS:78485-37-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1sc2c(n1)ccc(c2)C(=O)OCC	12692400
FORMULA: C10H8ClNO2S
MASS: 241.6940
EXACT MASS: 240.9964272
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.7763     0.0000 
   O   3    6.0148     4.4209     0.0000 
   O   4    5.5041     3.7404     1.7321     0.0000 
   N   5    1.7763     1.6094     4.5993     4.5198     0.0000 
   C   6    4.2911     2.6956     1.7321     1.7320     2.9792     0.0000 
   C   7    2.5787     0.9941     3.4642     3.0000     1.6117     1.7321 
   C   8    2.5787     1.6117     3.6056     3.6056     0.9941     2.0000 
   C   9    3.5401     1.8228     2.6458     2.0000     2.5576     1.0000 
   C  10    4.2911     2.9792     2.0000     2.6457     2.6956     1.0000 
   C  11    3.5401     2.5576     3.0000     3.4641     1.8228     1.7320 
   C  12    5.2245     3.5497     1.0001     1.0000     3.9773     1.0000 
   C  13    6.9325     5.2800     1.0000     2.0000     5.5765     2.6458 
   C  14    1.0000     0.9940     5.0190     4.5869     0.9940     3.3000 
   C  15    7.7422     6.1500     1.7320     3.0000     6.2794     3.4641 
   H  16    3.7625     1.9872     2.8292     1.7732     3.0271     1.4158 
   H  17    4.8667     3.5979     1.7733     2.8292     3.2152     1.4158 
   H  18    3.7625     3.0271     3.3533     4.0130     1.9872     2.2901 
   H  19    6.6276     4.9236     1.0812     1.4332     5.3842     2.4059 
   H  20    7.4068     5.7143     1.5967     2.1944     6.1156     3.1512 
   H  21    8.1026     6.4566     2.1114     3.0634     6.7101     3.8121 
   H  22    8.2651     6.7075     2.2900     3.6200     6.7530     4.0130 
   H  23    7.4161     5.8928     1.5200     3.0634     5.8827     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.7321     0.0000 
   C  10    2.0000     1.7321     1.7320     0.0000 
   C  11    1.7321     1.0001     2.0000     1.0000     0.0000 
   C  12    2.6458     3.0000     1.7320     1.7320     2.6457     0.0000 
   C  13    4.3590     4.5826     3.4641     3.0000     4.0000     1.7321 
   C  14    1.6094     1.6094     2.5962     3.3000     2.5962     4.2473 
   C  15    5.1962     5.2915     4.3589     3.6055     4.5826     2.6458 
   H  16    1.4158     2.2901     0.6200     2.2901     2.6200     1.8396 
   H  17    2.6200     2.2901     2.2900     0.6200     1.4157     1.8397 
   H  18    2.2901     1.4158     2.6200     1.4158     0.6200     3.1407 
   H  19    4.0507     4.3997     3.1021     2.9560     3.9399     1.4155 
   H  20    4.8282     5.1245     3.8917     3.5888     4.5875     2.1829 
   H  21    5.5323     5.7167     4.6402     4.0750     5.0675     2.9083 
   H  22    5.7415     5.7745     4.9339     4.0601     5.0104     3.2380 
   H  23    4.9156     4.9081     4.1517     3.1879     4.1339     2.5121 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.9447     0.0000 
   C  15    1.0000     6.7446     0.0000 
   H  16    3.5191     2.8922     4.4726     0.0000 
   H  17    2.7431     3.8842     3.2070     2.8059     0.0000 
   H  18    4.3433     2.8922     4.8212     3.2400     1.6199     0.0000 
   H  19    0.6200     5.6571     1.5968     3.0689     2.8258     4.3561 
   H  20    0.6199     6.4299     1.0812     3.8653     3.3572     4.9496 
   H  21    1.1766     7.1120     0.6200     4.6766     3.7270     5.3469 
   H  22    1.6199     7.2654     0.6200     5.0727     3.6055     5.1927 
   H  23    1.1766     6.4161     0.6200     4.3482     2.7290     4.3206 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.6344     0.8924     0.0000 
   H  22    2.2128     1.6309     0.8768     0.0000 
   H  23    1.7880     1.5200     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0542239878
   S   2   -0.0557620049
   O   3   -0.4614339012
   O   4   -0.2449607485
   N   5   -0.2275974611
   C   6    0.0601733753
   C   7    0.0411386925
   C   8    0.0799224185
   C   9   -0.0318795558
   C  10   -0.0456947755
   C  11   -0.0343803268
   C  12    0.3392123718
   C  13    0.0899855300
   C  14    0.1681916229
   C  15   -0.0305776018
   H  16    0.0637375173
   H  17    0.0626291705
   H  18    0.0639258535
   H  19    0.0694562700
   H  20    0.0694562700
   H  21    0.0262270903
   H  22    0.0262270903
   H  23    0.0262270903


BOND ANGLES
   7    2   14  Car   S2  Car    108.101
  12    3   13   C2   O3   C3    120.001
   8    5   14  Car  Nar  Car    108.101
   9    6   10  Car  Car  Car    120.001
   9    6   12  Car  Car   C2    119.999
  10    6   12  Car  Car   C2    120.001
   2    7    8   S2  Car  Car    107.850
   2    7    9   S2  Car  Car    132.152
   8    7    9  Car  Car  Car    119.998
   5    8    7  Nar  Car  Car    107.850
   5    8   11  Nar  Car  Car    132.152
   7    8   11  Car  Car  Car    119.998
   6    9    7  Car  Car  Car    120.001
   6    9   16  Car  Car   HC    120.001
   7    9   16  Car  Car   HC    119.998
   6   10   11  Car  Car  Car    120.001
   6   10   17  Car  Car   HC    120.002
  11   10   17  Car  Car   HC    119.998
   8   11   10  Car  Car  Car    120.001
   8   11   18  Car  Car   HC    119.998
  10   11   18  Car  Car   HC    120.001
   3   12    4   O3   C2   O2    119.998
   3   12    6   O3   C2  Car    120.001
   4   12    6   O2   C2  Car    120.001
   3   13   15   O3   C3   C3    119.999
   3   13   19   O3   C3   HC     79.993
   3   13   20   O3   C3   HC    160.002
  15   13   19   C3   C3   HC    160.009
  15   13   20   C3   C3   HC     80.000
  19   13   20   HC   C3   HC     80.009
   1   14    2   Cl  Car   S2    125.951
   1   14    5   Cl  Car  Nar    125.951
   2   14    5   S2  Car  Nar    108.098
  13   15   21   C3   C3   HC     90.001
  13   15   22   C3   C3   HC    179.974
  13   15   23   C3   C3   HC     89.999
  21   15   22   HC   C3   HC     90.000
  21   15   23   HC   C3   HC    179.974
  22   15   23   HC   C3   HC     90.000


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