[2-oxidanylidene-2-(3-phenylsulfanylpropanoylamino)ethyl] 1-oxidanidylpyridin-1-ium-3-carboxylate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropanoylamino)ethyl] 1-oxidanidylpyridin-1-ium-3-carboxylate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 1-oxidopyridin-1-ium-3-carboxylate CAS Name: 1-oxido-3-pyridin-1-iumcarboxylic acid [2-oxo-2-[[1-oxo-3-(phenylthio)propyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 1-oxidopyridin-1-ium-3-carboxylate Traditional Name: 1-oxidopyridin-1-ium-3-carboxylic acid [2-keto-2-[3-(phenylthio)propanoylamino]ethyl] ester Formula: C17H16N2O5S MolecularWeight: 360.38434

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16N2O5S/c20-15(8-10-25-14-6-2-1-3-7-14)18-16(21)12-24-17(22)13-5-4-9-19(23)11-13/h1-7,9,11H,8,10,12H2,(H,18,20,21)