2-[(4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]benzoic acid

Systemtic Name: 2-[(4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]benzoic acid Openeye Name: 2-[(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]benzoic acid CAS Name: 2-[(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylthio]benzoic acid IUPAC Name: 2-[(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]benzoic acid Traditional Name: 2-[(4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylthio]benzoic acid Formula: C16H13N2O3S+ MolecularWeight: 313.35102

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=O)[N+]3=CC=CC=C3N2

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=O)[N+]3=CC=CC=C3N2

InChI

InChI=1S/C16H12N2O3S/c19-15-9-11(17-14-7-3-4-8-18(14)15)10-22-13-6-2-1-5-12(13)16(20)21/h1-9H,10H2,(H,20,21)/p+1