[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 2-(4-methylsulfanyl-3-nitro-benzoyl)benzoate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]-oxomethyl]benzoic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate Traditional Name: 2-[4-(methylthio)-3-nitro-benzoyl]benzoic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C25H19N3O6S MolecularWeight: 489.49986

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C25H19N3O6S/c1-35-22-12-11-17(15-21(22)28(32)33)24(30)19-9-5-6-10-20(19)25(31)34-16-23(29)27(14-13-26)18-7-3-2-4-8-18/h2-12,15H,14,16H2,1H3