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

Systemtic Name: methyl 2-[(2-ethyl-5-phenyl-1,2-thiazol-2-ium-3-yl)sulfanyl]-3-oxidanylidene-pentanoate Openeye Name: methyl 2-(2-ethyl-5-phenyl-isothiazol-2-ium-3-yl)sulfanyl-3-oxo-pentanoate CAS Name: 2-[(2-ethyl-5-phenyl-3-isothiazol-2-iumyl)thio]-3-oxopentanoic acid methyl ester IUPAC Name: methyl 2-[(2-ethyl-5-phenyl-1,2-thiazol-2-ium-3-yl)sulfanyl]-3-oxopentanoate Traditional Name: 2-[(2-ethyl-5-phenyl-isothiazol-2-ium-3-yl)thio]-3-keto-valeric acid methyl ester Formula: C17H20NO3S2+ MolecularWeight: 350.4756

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20NO3S2/c1-4-13(19)16(17(20)21-3)22-15-11-14(23-18(15)5-2)12-9-7-6-8-10-12/h6-11,16H,4-5H2,1-3H3/q+1