[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C21H20N4O5S MolecularWeight: 440.4723

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O5S/c22-9-12-31-19-6-2-1-5-16(19)23-20(26)14-30-21(27)15-7-8-17(18(13-15)25(28)29)24-10-3-4-11-24/h1-2,5-8,13H,3-4,10-12,14H2,(H,23,26)