methyl 2-[(2-methyl-5-phenyl-1,2-thiazol-2-ium-3-yl)sulfanyl]-3-oxidanylidene-pentanoate

Systemtic Name: methyl 2-[(2-methyl-5-phenyl-1,2-thiazol-2-ium-3-yl)sulfanyl]-3-oxidanylidene-pentanoate Openeye Name: methyl 2-(2-methyl-5-phenyl-isothiazol-2-ium-3-yl)sulfanyl-3-oxo-pentanoate CAS Name: 2-[(2-methyl-5-phenyl-3-isothiazol-2-iumyl)thio]-3-oxopentanoic acid methyl ester IUPAC Name: methyl 2-[(2-methyl-5-phenyl-1,2-thiazol-2-ium-3-yl)sulfanyl]-3-oxopentanoate Traditional Name: 3-keto-2-[(2-methyl-5-phenyl-isothiazol-2-ium-3-yl)thio]valeric acid methyl ester Formula: C16H18NO3S2+ MolecularWeight: 336.44902

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C(C(=O)OC)SC1=[N+](SC(=C1)C2=CC=CC=C2)C

Isomeric SMILES

CCC(=O)C(C(=O)OC)SC1=[N+](SC(=C1)C2=CC=CC=C2)C

InChI

InChI=1S/C16H18NO3S2/c1-4-12(18)15(16(19)20-3)21-14-10-13(22-17(14)2)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3/q+1