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

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-ethoxy-3-nitro-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-ethoxy-3-nitro-benzoate CAS Name: 4-ethoxy-3-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate Traditional Name: 4-ethoxy-3-nitro-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C19H17N3O6S MolecularWeight: 415.41978

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)[N+](=O)[O-]

InChI

InChI=1S/C19H17N3O6S/c1-2-27-16-8-7-13(11-15(16)22(25)26)19(24)28-12-18(23)21-14-5-3-4-6-17(14)29-10-9-20/h3-8,11H,2,10,12H2,1H3,(H,21,23)