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ethyl 6-bromo-1,2-benzothiazole-3-carboxylate
ethyl 6-bromo-1,2-benzothiazole-3-carboxylate ID: AN-27128
CAS:858671-74-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1cc2snc(c2cc1)C(=O)OCC	46835506
FORMULA: C10H8BrNO2S
MASS: 286.1450
EXACT MASS: 284.9459115
INTERATOMIC DISTANCES

             Br   1      S   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   S   2    3.5497     0.0000 
   O   3    5.6686     3.0519     0.0000 
   O   4    4.7333     3.3235     1.7321     0.0000 
   N   5    4.2473     0.9940     2.0846     2.6707     0.0000 
   C   6    3.0000     1.6117     2.6708     2.0844     1.6094     0.0000 
   C   7    2.6458     0.9941     3.3251     3.0568     1.6094     1.0000 
   C   8    3.9773     1.6094     1.7321     1.7320     0.9940     0.9941 
   C   9    2.6457     2.5576     3.2471     2.0895     2.5962     1.0001 
   C  10    1.7320     1.8228     4.2883     3.7900     2.5962     1.7321 
   C  11    1.7320     2.9792     4.2281     3.0636     3.3000     1.7321 
   C  12    4.7384     2.5787     1.0000     1.0000     1.7763     1.7763 
   C  13    1.0000     2.6956     4.6691     3.7927     3.3000     2.0000 
   C  14    6.4626     4.0464     1.0000     2.0000     3.0842     3.5071 
   C  15    7.3787     4.6943     1.7320     3.0000     3.7016     4.3906 
   H  16    3.1407     3.0271     3.1202     1.7002     2.8922     1.4158 
   H  17    1.8396     1.9872     4.7378     4.3689     2.8922     2.2901 
   H  18    1.8397     3.5979     4.6493     3.3200     3.8842     2.2901 
   H  19    6.8401     4.6150     1.5968     2.1944     3.6694     3.9458 
   H  20    6.0430     3.9297     1.0812     1.4332     3.0262     3.1591 
   H  21    7.1693     4.2803     1.5200     3.0634     3.2883     4.1697 
   H  22    7.9569     5.1530     2.2900     3.6200     4.1599     4.9606 
   H  23    7.6330     5.1500     2.1114     3.0635     4.1666     4.6838 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6117     0.0000 
   C   9    1.7321     1.8228     0.0000 
   C  10    1.0001     2.5576     2.0000     0.0000 
   C  11    2.0000     2.6956     1.0000     1.7320     0.0000 
   C  12    2.5818     1.0000     2.2533     3.4783     3.2419     0.0000 
   C  13    1.7321     2.9792     1.7320     1.0000     1.0000     3.7443 
   C  14    4.2572     2.6458     3.9113     5.1910     4.9112     1.7320 
   C  15    5.0511     3.4641     4.8748     6.0197     5.8725     2.6457 
   H  16    2.2901     1.9872     0.6200     2.6200     1.4158     2.1273 
   H  17    1.4158     3.0271     2.6200     0.6200     2.2901     3.9874 
   H  18    2.6200     3.2152     1.4157     2.2900     0.6200     3.6504 
   H  19    4.7574     3.1513     4.2323     5.6603     5.2267     2.1830 
   H  20    3.9973     2.4059     3.4391     4.8811     4.4355     1.4156 
   H  21    4.7338     3.1995     4.7646     5.7225     5.7480     2.5121 
   H  22    5.5767     4.0131     5.4789     6.5576     6.4745     3.2380 
   H  23    5.4210     3.8122     5.0593     6.3637     6.0584     2.9083 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.4721     0.0000 
   C  15    6.3815     1.0000     0.0000 
   H  16    2.2901     3.6485     4.6392     0.0000 
   H  17    1.4158     5.6729     6.4597     3.2400     0.0000 
   H  18    1.4158     5.2538     6.2364     1.6199     2.8059     0.0000 
   H  19    5.8636     0.6200     1.0812     3.8933     6.1679     5.5132 
   H  20    5.0668     0.6200     1.5967     3.1198     5.4008     4.7374 
   H  21    6.1694     1.1767     0.6200     4.6056     6.1226     6.1610 
   H  22    6.9578     1.6200     0.6200     5.2552     6.9751     6.8481 
   H  23    6.6449     1.1766     0.6200     4.7542     6.8366     6.3716 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.7972     0.0000 
   H  21    1.5201     1.7880     0.0000 
   H  22    1.6309     2.2128     0.8769     0.0000 
   H  23    0.8924     1.6344     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502555507
   S   2    0.0125733309
   O   3   -0.4603543934
   O   4   -0.2431870970
   N   5   -0.2026419892
   C   6    0.0232072230
   C   7    0.0411824400
   C   8    0.1642331004
   C   9   -0.0501603113
   C  10   -0.0319467931
   C  11   -0.0470659797
   C  12    0.3589712603
   C  13    0.0190115869
   C  14    0.0900350843
   C  15   -0.0305769415
   H  16    0.0624790529
   H  17    0.0640263995
   H  18    0.0628744869
   H  19    0.0694569061
   H  20    0.0694569061
   H  21    0.0262270929
   H  22    0.0262270929
   H  23    0.0262270929


BOND ANGLES
   5    2    7  Nar   S2  Car    108.101
  12    3   14   C2   O3   C3    120.002
   2    5    8   S2  Nar  Car    108.098
   7    6    8  Car  Car  Car    107.850
   7    6    9  Car  Car  Car    119.998
   8    6    9  Car  Car  Car    132.152
   2    7    6   S2  Car  Car    107.850
   2    7   10   S2  Car  Car    132.152
   6    7   10  Car  Car  Car    119.998
   5    8    6  Nar  Car  Car    108.101
   5    8   12  Nar  Car   C2    125.947
   6    8   12  Car  Car   C2    125.951
   6    9   11  Car  Car  Car    120.001
   6    9   16  Car  Car   HC    119.998
  11    9   16  Car  Car   HC    120.001
   7   10   13  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    119.998
  13   10   17  Car  Car   HC    120.001
   9   11   13  Car  Car  Car    120.001
   9   11   18  Car  Car   HC    119.998
  13   11   18  Car  Car   HC    120.002
   3   12    4   O3   C2   O2    119.998
   3   12    8   O3   C2  Car    120.007
   4   12    8   O2   C2  Car    119.995
   1   13   10   Br  Car  Car    119.999
   1   13   11   Br  Car  Car    120.001
  10   13   11  Car  Car  Car    120.001
   3   14   15   O3   C3   C3    119.996
   3   14   19   O3   C3   HC    160.009
   3   14   20   O3   C3   HC     79.999
  15   14   19   C3   C3   HC     79.995
  15   14   20   C3   C3   HC    160.005
  19   14   20   HC   C3   HC     80.011
  14   15   21   C3   C3   HC     90.004
  14   15   22   C3   C3   HC    179.974
  14   15   23   C3   C3   HC     90.005
  21   15   22   HC   C3   HC     90.000
  21   15   23   HC   C3   HC    179.974
  22   15   23   HC   C3   HC     89.991


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