[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-nitrobenzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-nitrobenzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C17H13N3O5S MolecularWeight: 371.36722

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-])SCC#N

Isomeric SMILES

C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-])SCC#N

InChI

InChI=1S/C17H13N3O5S/c18-8-9-26-15-7-2-1-6-14(15)19-16(21)11-25-17(22)12-4-3-5-13(10-12)20(23)24/h1-7,10H,9,11H2,(H,19,21)