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Mikozidin methyl 5-(4-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidine-3-carboxylate
Mikozidin
methyl 5-(4-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidine-3-carboxylate ID: BBC/497
Supplier:Aronis

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SMILES:S1C(=O)N(C(=O)/C/1=C/c1ccc(cc1)Cl)C(=O)OC	
FORMULA: C12H8ClNO4S
MASS: 297.7142
EXACT MASS: 296.9862564
INTERATOMIC DISTANCES

              S   1      C   2      N   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8250     0.0000 
   N   3    1.3361     0.8251     0.0000 
   C   4    1.3361     1.3361     0.8276     0.0000 
   C   5    0.8238     1.3326     1.3343     0.8241     0.0000 
   O   6    2.1358     2.1363     1.4732     0.8250     1.4701     0.0000 
   O   7    1.4697     0.8250     1.4698     2.1361     2.1324     2.9060 
   C   8    1.4680     2.1324     2.1343     1.4683     0.8251     1.7932 
   C   9    2.0159     2.7886     2.9196     2.2929     1.5856     2.5809 
   C  10    2.8040     3.5401     3.5569     2.8342     2.2568     2.9086 
   C  11    3.4377     4.2198     4.3203     3.6303     2.9954     3.7348 
   C  12    3.4613     4.2815     4.5336     3.9436     3.2057     4.1998 
   C  13    2.8557     3.6794     4.0477     3.5694     2.7697     3.9750 
   C  14    2.0532     2.8781     3.2229     2.7577     1.9499     3.2121 
  Cl  15    4.2393     5.0636     5.3480     4.7682     4.0242     5.0166 
   C  16    2.1359     1.4706     0.8250     1.4728     2.1344     1.7994 
   O  17    2.5261     1.7238     1.4289     2.2109     2.7479     2.6212 
   O  18    2.7499     2.2085     1.4289     1.7252     2.5254     1.6474 
   C  19    2.3288     1.5160     1.6501     2.4745     2.7877     3.0719 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.9015     0.0000 
   C   9    3.4846     0.8272     0.0000 
   C  10    4.2720     1.4322     0.8282     0.0000 
   C  11    4.9010     2.1868     1.4317     0.8264     0.0000 
   C  12    4.8672     2.4796     1.6525     1.4328     0.8280     0.0000 
   C  13    4.1882     2.1826     1.4274     1.6543     1.4355     0.8314 
   C  14    3.4348     1.4277     0.8226     1.4321     1.6548     1.4342 
  Cl  15    5.6115     3.3047     2.4775     2.1869     1.4324     0.8251 
   C  16    1.7947     2.9041     3.7102     4.3016     5.0870     5.3401 
   O  17    1.6427     3.5597     4.3303     4.9854     5.7425     5.9161 
   O  18    2.6167     3.1805     4.0077     4.4774     5.2947     5.6601 
   C  19    1.0558     3.6099     4.3008     5.0352     5.7325     5.7899 

              C  13      C  14     Cl  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8250     0.0000 
  Cl  15    1.4353     2.1880     0.0000 
   C  16    4.8709     4.0459     6.1582     0.0000 
   O  17    5.3702     4.5543     6.7195     0.8249     0.0000 
   O  18    5.2910     4.4745     6.4852     0.8251     1.4289     0.0000 
   C  19    5.1587     4.3740     6.5620     1.4289     0.8251     2.1828 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   S   1   -0.0246815883
   C   2    0.2949209564
   N   3   -0.1301369377
   C   4    0.2699367395
   C   5    0.0880371220
   O   6   -0.2684212669
   O   7   -0.2614409536
   C   8    0.0111951073
   C   9    0.0006971310
   C  10    0.0008833518
   C  11    0.0113942370
   C  12    0.0576715976
   C  13    0.0113942370
   C  14    0.0008833518
  Cl  15   -0.0822444564
   C  16    0.4177112070
   O  17   -0.4298773169
   O  18   -0.2252927603
   C  19    0.2573702415


BOND ANGLES
   2    1    5   C2   S3   C2    107.850
   1    2    7   S3   C2   O2    125.931
   1    2    3   S3   C2  Nam    108.134
   3    2    7  Nam   C2   O2    125.935
   2    3   16   C2  Nam   C2    126.051
   2    3    4   C2  Nam   C2    107.890
   4    3   16   C2  Nam   C2    126.060
   5    4    6   C2   C2   O2    126.109
   3    4    5  Nam   C2   C2    107.777
   3    4    6  Nam   C2   O2    126.114
   1    5    4   S3   C2   C2    108.350
   4    5    8   C2   C2   C2    125.827
   1    5    8   S3   C2   C2    125.824
   5    8    9   C2   C2  Car    147.355
  10    9   14  Car  Car  Car    120.339
   8    9   10   C2  Car  Car    119.810
   8    9   14   C2  Car  Car    119.851
   9   10   11  Car  Car  Car    119.831
  10   11   12  Car  Car  Car    120.009
  11   12   13  Car  Car  Car    119.787
  11   12   15  Car  Car   Cl    120.111
  13   12   15  Car  Car   Cl    120.102
  12   13   14  Car  Car  Car    119.964
   9   14   13  Car  Car  Car    120.070
   3   16   17  Nam   C2   O3    120.007
   3   16   18  Nam   C2   O2    119.992
  17   16   18   O3   C2   O2    120.001
  16   17   19   C2   O3   C3    120.001


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