[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C18H16N4O5S MolecularWeight: 400.40844

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O5S/c1-20-13-7-6-12(10-15(13)22(25)26)18(24)27-11-17(23)21-14-4-2-3-5-16(14)28-9-8-19/h2-7,10,20H,9,11H2,1H3,(H,21,23)