[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4,5-dimethoxy-2-nitro-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4,5-dimethoxy-2-nitro-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4,5-dimethoxy-2-nitro-benzoate CAS Name: 4,5-dimethoxy-2-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate Traditional Name: 4,5-dimethoxy-2-nitro-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C19H17N3O7S MolecularWeight: 431.41918

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)[N+](=O)[O-])OC

InChI

InChI=1S/C19H17N3O7S/c1-27-15-9-12(14(22(25)26)10-16(15)28-2)19(24)29-11-18(23)21-13-5-3-4-6-17(13)30-8-7-20/h3-6,9-10H,8,11H2,1-2H3,(H,21,23)