4-methylbenzenesulfonate; (5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one

Systemtic Name: 4-methylbenzenesulfonate; (5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one Openeye Name: 4-methylbenzenesulfonate; (5E)-5-(4-methyl-3-phenyl-thiazol-2-ylidene)-2-methylsulfanyl-3-(p-tolyl)thiazol-3-ium-4-one CAS Name: 4-methylbenzenesulfonate; (5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-2-thiazolylidene)-2-(methylthio)-4-thiazol-3-iumone IUPAC Name: 4-methylbenzenesulfonate; (5E)-3-(4-methylphenyl)-5-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one Traditional Name: (5E)-5-(4-methyl-3-phenyl-4-thiazolin-2-ylidene)-2-(methylthio)-3-(p-tolyl)-2-thiazolin-3-ium-4-one tosylate Formula: C28H26N2O4S4 MolecularWeight: 582.77704

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)[N+]2=C(SC(=C3N(C(=CS3)C)C4=CC=CC=C4)C2=O)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)[N+]2=C(S/C(=C/3\N(C(=CS3)C)C4=CC=CC=C4)/C2=O)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H19N2OS3.C7H8O3S/c1-14-9-11-17(12-10-14)23-19(24)18(27-21(23)25-3)20-22(15(2)13-26-20)16-7-5-4-6-8-16;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b20-18+;