34J

(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid

Created: 2014-06-16
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count1
Bond Count47
Aromatic Bond Count17
2D diagram of 34J
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Chemical Component Summary

Name(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
Systematic Name (OpenEye OEToolkits)(2S)-3-(4-azanyl-3-nitro-phenyl)-2-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl]propanoic acid
FormulaC18 H15 Cl2 N5 O4 S
Molecular Weight468.314
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=N(=O)c1c(N)ccc(c1)CC(NNc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O
SMILESCACTVS3.385Nc1ccc(C[CH](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O
SMILESOpenEye OEToolkits1.9.2c1cc(c(cc1CC(C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N
Canonical SMILESCACTVS3.385 Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(c(cc1C[C@@H](C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)N(=O)=O)N
InChIInChI1.03 InChI=1S/C18H15Cl2N5O4S/c19-11-3-2-10(7-12(11)20)15-8-30-18(22-15)24-23-14(17(26)27)5-9-1-4-13(21)16(6-9)25(28)29/h1-4,6-8,14,23H,5,21H2,(H,22,24)(H,26,27)/t14-/m0/s1
InChIKeyInChI1.03 XPSGVIWZSZWGCS-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 137348122