O3-[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] O1-ethyl 5-nitrobenzene-1,3-dicarboxylate

Systemtic Name: O3-[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] O1-ethyl 5-nitrobenzene-1,3-dicarboxylate Openeye Name: O3-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] O1-ethyl 5-nitrobenzene-1,3-dicarboxylate CAS Name: 5-nitrobenzene-1,3-dicarboxylic acid O3-[2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester O1-ethyl ester IUPAC Name: 3-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate Traditional Name: 5-nitrobenzene-1,3-dicarboxylic acid O3-[2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester O1-ethyl ester Formula: C20H17N3O7S MolecularWeight: 443.42988

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H17N3O7S/c1-2-29-19(25)13-9-14(11-15(10-13)23(27)28)20(26)30-12-18(24)22-16-5-3-4-6-17(16)31-8-7-21/h3-6,9-11H,2,8,12H2,1H3,(H,22,24)