methyl 3-acetamido-4-(4-cyano-1-oxidanidyl-pyridin-1-ium-3-yl)sulfanyl-benzoate

Systemtic Name: methyl 3-acetamido-4-(4-cyano-1-oxidanidyl-pyridin-1-ium-3-yl)sulfanyl-benzoate Openeye Name: methyl 3-acetamido-4-(4-cyano-1-oxido-pyridin-1-ium-3-yl)sulfanyl-benzoate CAS Name: 3-acetamido-4-[(4-cyano-1-oxido-3-pyridin-1-iumyl)thio]benzoic acid methyl ester IUPAC Name: methyl 3-acetamido-4-(4-cyano-1-oxidopyridin-1-ium-3-yl)sulfanylbenzoate Traditional Name: 3-acetamido-4-[(4-cyano-1-oxido-pyridin-1-ium-3-yl)thio]benzoic acid methyl ester Formula: C16H13N3O4S MolecularWeight: 343.35712

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)OC)SC2=C(C=C[N+](=C2)[O-])C#N

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)OC)SC2=C(C=C[N+](=C2)[O-])C#N

InChI

InChI=1S/C16H13N3O4S/c1-10(20)18-13-7-11(16(21)23-2)3-4-14(13)24-15-9-19(22)6-5-12(15)8-17/h3-7,9H,1-2H3,(H,18,20)