33R

(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid

Created: 2014-06-10
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count0
Bond Count43
Aromatic Bond Count17
2D diagram of 33R
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Chemical Component Summary

Name(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
Systematic Name (OpenEye OEToolkits)(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
FormulaC18 H12 Cl2 N4 O4 S
Molecular Weight451.283
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)\C(=O)O
SMILESCACTVS3.385OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Cl)c(Cl)c3
SMILESOpenEye OEToolkits1.9.2c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)O)N(=O)=O
Canonical SMILESCACTVS3.385 OC(=O)C(/Cc1ccccc1[N](=O)=O)=N/Nc2scc(n2)c3ccc(Cl)c(Cl)c3
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(c(c3)Cl)Cl)/C(=O)O)N(=O)=O
InChIInChI1.03 InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+
InChIKeyInChI1.03 KFRKRECSIYXARE-HYARGMPZSA-N

Related Resource References

Resource NameReference
PubChem 5717952
ChEMBL CHEMBL3310197