Sign In Join Free

Products Information

5-(4-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one

5-(4-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one ID: BBC/372
CAS:5462-97-5; 81154-16-7; 81154-17-8
Supplier:Aronis

Get a quote


SMILES:c1c(ccc(c1)/C=C/1\C(=O)NC(=S)S1)OC	
FORMULA: C11H9NO2S2
MASS: 251.3247
EXACT MASS: 251.0074705
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4309     0.8254     0.0000 
   C   4    1.6520     1.4312     0.8271     0.0000 
   C   5    1.4273     1.6525     1.4340     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4327     0.8242     0.0000 
   O   7    1.4312     0.8250     1.4296     2.1853     2.4775     2.1836 
   C   8    1.6516     1.4290     2.1834     2.8602     2.9755     2.4745 
   C   9    2.1808     2.4775     2.1880     1.4339     0.8250     1.4283 
   C  10    2.8562     2.9772     2.4801     1.6530     1.4289     2.1820 
   C  11    3.0601     2.9508     2.2761     1.5196     1.7283     2.5523 
   N  12    3.8838     3.7616     3.0544     2.3324     2.5303     3.3501 
   C  13    4.1757     4.2058     3.5880     2.7938     2.7532     3.5215 
   S  14    3.6291     3.7990     3.3037     2.4769     2.2118     2.9017 
   O  15    2.7117     2.4032     1.6315     1.0598     1.6494     2.4146 
   S  16    4.9905     5.0305     4.4037     3.6160     3.5646     4.3160 

              O   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.8251     0.0000 
   C   9    3.3025     3.7811     0.0000 
   C  10    3.7839     4.3669     0.8250     0.0000 
   C  11    3.6901     4.3798     1.4753     0.8289     0.0000 
   N  12    4.4805     5.1898     2.1402     1.3402     0.8250     0.0000 
   C  13    4.9790     5.6252     2.1399     1.3397     1.3350     0.8251 
   S  14    4.6091     5.1769     1.4745     0.8274     1.3348     1.3348 
   O  15    3.0587     3.8092     1.8002     1.4727     0.8249     1.4692 
   S  16    5.8012     6.4501     2.9089     2.1393     2.1348     1.4703 

              C  13      S  14      O  15      S  16
              --------------------------------------------
   C  13    0.0000 
   S  14    0.8250     0.0000 
   O  15    2.1345     2.1351     0.0000 
   S  16    0.8250     1.4701     2.9036     0.0000 



ATOMIC CHARGES
   C   1    0.0369004096
   C   2    0.1387338898
   C   3    0.0369004096
   C   4    0.0031300871
   C   5    0.0008425387
   C   6    0.0031300871
   O   7   -0.4714269525
   C   8    0.2524665708
   C   9    0.0111517082
   C  10    0.0864722990
   C  11    0.2759976949
   N  12   -0.1612194672
   C  13    0.1388840240
   S  14   -0.0588595950
   O  15   -0.2674240128
   S  16   -0.0256796914


BOND ANGLES
   2    1    6  Car  Car  Car    120.184
   1    2    3  Car  Car  Car    119.930
   3    2    7  Car  Car   O3    120.041
   1    2    7  Car  Car   O3    120.029
   2    3    4  Car  Car  Car    120.012
   3    4    5  Car  Car  Car    119.788
   4    5    9  Car  Car   C2    120.024
   6    5    9  Car  Car   C2    120.014
   4    5    6  Car  Car  Car    119.962
   1    6    5  Car  Car  Car    120.123
   2    7    8  Car   O3   C3    120.002
   5    9   10  Car   C2   C2    119.999
   9   10   11   C2   C2   C2    126.261
   9   10   14   C2   C2   S3    126.339
  11   10   14   C2   C2   S3    107.399
  10   11   12   C2   C2  Nam    108.262
  10   11   15   C2   C2   O2    125.870
  12   11   15  Nam   C2   O2    125.868
  11   12   13   C2  Nam   C2    108.002
  12   13   14  Nam   C2   S3    107.989
  12   13   16  Nam   C2   S2    126.008
  14   13   16   S3   C2   S2    126.003
  10   14   13   C2   S3   C2    108.348


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