4-methylbenzenesulfonate; (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one

Systemtic Name: 4-methylbenzenesulfonate; (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one Openeye Name: (5E)-3-allyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-thiazol-3-ium-4-one; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(methylthio)-3-prop-2-enyl-4-thiazol-3-iumone IUPAC Name: 4-methylbenzenesulfonate; (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one Traditional Name: (5E)-3-allyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(methylthio)-2-thiazolin-3-ium-4-one tosylate Formula: C22H22N2O4S4 MolecularWeight: 506.68108

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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)CC=C

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)CC=C

InChI

InChI=1S/C15H15N2OS3.C7H8O3S/c1-4-9-17-13(18)12(21-15(17)19-3)14-16(2)10-7-5-6-8-11(10)20-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1,9H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b14-12+;