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

Systemtic Name: ethyl 2-[(2-methyl-5-phenyl-1,2-thiazol-2-ium-3-yl)sulfanyl]-3-oxidanylidene-butanoate bromide Openeye Name: ethyl 2-(2-methyl-5-phenyl-isothiazol-2-ium-3-yl)sulfanyl-3-oxo-butanoate bromide CAS Name: 2-[(2-methyl-5-phenyl-3-isothiazol-2-iumyl)thio]-3-oxobutanoic acid ethyl ester bromide IUPAC Name: ethyl 2-[(2-methyl-5-phenyl-1,2-thiazol-2-ium-3-yl)sulfanyl]-3-oxobutanoate bromide Traditional Name: 3-keto-2-[(2-methyl-5-phenyl-isothiazol-2-ium-3-yl)thio]butyric acid ethyl ester bromide Formula: C16H18BrNO3S2 MolecularWeight: 416.35302

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(=O)C)SC1=[N+](SC(=C1)C2=CC=CC=C2)C.[Br-]

Isomeric SMILES

CCOC(=O)C(C(=O)C)SC1=[N+](SC(=C1)C2=CC=CC=C2)C.[Br-]

InChI

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