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

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C17H14N4O5S MolecularWeight: 386.38186

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H14N4O5S/c18-7-8-27-15-4-2-1-3-13(15)20-16(22)10-26-17(23)11-5-6-12(19)14(9-11)21(24)25/h1-6,9H,8,10,19H2,(H,20,22)