[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C16H13N3O4S MolecularWeight: 343.35712

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H13N3O4S/c17-7-10-24-14-4-2-1-3-13(14)18-15(20)11-23-16(21)12-5-8-19(22)9-6-12/h1-6,8-9H,10-11H2,(H,18,20)