Sign In Join Free

Products Information

((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate
((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate ID: API-26369
CAS:144163-97-3
Supplier:APIchem

Get a quote


SMILES:C(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCc1scnc1	ChemMol.com
FORMULA: C11H8N2O5S
MASS: 280.2566
EXACT MASS: 280.0153924
INTERATOMIC DISTANCES

              C   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    1.5230     0.0000 
   O   3    1.5230     2.6379     0.0000 
   O   4    1.5230     2.6380     2.6379     0.0000 
   C   5    2.6379     1.5230     3.0460     4.0295     0.0000 
   C   6    3.0460     2.6379     2.6379     4.5690     1.5230     0.0000 
   C   7    4.5690     4.0295     4.0295     6.0921     2.6379     1.5230 
   C   8    5.4912     4.5689     5.2758     6.9793     3.0460     2.6379 
   C   9    5.2758     4.0294     5.4912     6.6386     2.6379     3.0460 
   C  10    4.0295     2.6379     4.5690     5.2759     1.5230     2.6379 
   N  11    6.9793     6.0920     6.6386     8.4798     4.5690     4.0295 
   O  12    7.6150     6.9792     6.9793     9.1381     5.4913     4.5690 
   O  13    8.0589     6.9792     7.9137     9.5111     5.4912     5.2758 
   C  14    2.6379     4.0295     3.0460     1.5230     5.2758     5.4912 
   S  15    4.7035     5.6422     5.6014     3.1809     7.1272     7.7492 
   C  16    6.1764     7.1629     6.9545     4.6616     8.6418     9.2140 
   N  17    6.4935     7.7034     6.9545     5.0742     9.0949     9.4295 
   C  18    5.3501     6.6959     5.6014     4.0765     7.9874     8.1578 
   C  19    4.0295     5.2759     4.5690     2.6379     6.6386     6.9793 

              C   7      C   8      C   9      C  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   C  10    3.0460     2.6379     1.5230     0.0000 
   N  11    2.6379     1.5230     2.6379     4.0295     0.0000 
   O  12    3.0460     2.6379     4.0295     5.2758     1.5230     0.0000 
   O  13    4.0294     2.6379     3.0460     4.5689     1.5230     2.6379 
   C  14    6.9793     8.0589     7.9137     6.6386     9.5111     9.9870 
   S  15    9.2722    10.1312     9.6638     8.2139    11.6415    12.3181 
   C  16   10.7347    11.6340    11.1862     9.7365    13.1394    13.7775 
   N  17   10.9202    11.9743    11.7126    10.3369    13.4417    13.9225 
   C  18    9.6163    10.7537    10.6249     9.3257    12.1870    12.5791 
   C  19    8.4798     9.5111     9.2641     7.9138    10.9826    11.4984 

              O  13      C  14      S  15      C  16      N  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14   10.6609     0.0000 
   S  15   12.6155     2.7141     0.0000 
   C  16   14.1321     3.9409     1.5230     0.0000 
   N  17   14.5523     3.9410     2.4642     1.5230     0.0000 
   C  18   13.3660     2.7140     2.4643     2.4643     1.5231     0.0000 
   C  19   12.0884     1.5230     1.5230     2.4643     2.4643     1.5230 

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



ATOMIC CHARGES
   C   1    0.5167847380
   O   2   -0.3935653821
   O   3   -0.2024220454
   O   4   -0.4121838343
   C   5    0.1522796054
   C   6    0.0440191870
   C   7    0.0784011447
   C   8    0.2902602394
   C   9    0.0784011447
   C  10    0.0440191870
   N  11    0.0809167482
   O  12    0.0414810649
   O  13   -0.5760073329
   C  14    0.2466542671
   S  15   -0.0651663529
   C  16    0.1343190122
   N  17   -0.2349600763
   C  18    0.1052941644
   C  19    0.0714745210


BOND ANGLES
   2    1    3   O3   C2   O2    119.999
   2    1    4   O3   C2   O3    120.002
   3    1    4   O2   C2   O3    119.999
   1    2    5   C2   O3  Car    120.000
   1    4   14   C2   O3   C3    120.000
   6    5   10  Car  Car  Car    119.999
   2    5    6   O3  Car  Car    120.001
   2    5   10   O3  Car  Car    120.000
   5    6    7  Car  Car  Car    119.999
   6    7    8  Car  Car  Car    120.000
   7    8    9  Car  Car  Car    120.001
   7    8   11  Car  Car  Ntr    120.000
   9    8   11  Car  Car  Ntr    119.999
   8    9   10  Car  Car  Car    120.001
   5   10    9  Car  Car  Car    120.000
  12   11   13   O2  Ntr   O-    120.001
   8   11   12  Car  Ntr   O2    119.999
   8   11   13  Car  Ntr   O-    120.000
   4   14   19   O3   C3  Car    120.000
  16   15   19  Car   S2  Car    107.998
  15   16   17   S2  Car  Nar    108.003
  16   17   18  Car  Nar  Car    108.001
  17   18   19  Nar  Car  Car    107.996
  15   19   18   S2  Car  Car    108.002
  14   19   18   C3  Car  Car    125.999
  14   19   15   C3  Car   S2    125.999


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