4-methylbenzenesulfonate; (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-(phenylmethyl)-1,3-thiazol-3-ium-4-one

Systemtic Name: 4-methylbenzenesulfonate; (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-(phenylmethyl)-1,3-thiazol-3-ium-4-one Openeye Name: (5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-thiazol-3-ium-4-one; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; (5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(methylthio)-3-(phenylmethyl)-4-thiazol-3-iumone IUPAC Name: (5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate Traditional Name: (5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(methylthio)-2-thiazolin-3-ium-4-one tosylate Formula: C26H24N2O4S4 MolecularWeight: 556.73976

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2SC1=C3C(=O)[N+](=C(S3)SC)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN\1C2=CC=CC=C2S/C1=C\3/C(=O)[N+](=C(S3)SC)CC4=CC=CC=C4

InChI

InChI=1S/C19H17N2OS3.C7H8O3S/c1-20-14-10-6-7-11-15(14)24-18(20)16-17(22)21(19(23-2)25-16)12-13-8-4-3-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b18-16-;