[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-nitrobenzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-nitrobenzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C17H13N3O5S MolecularWeight: 371.36722

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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