4-methylbenzenesulfonate; 5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-4-oxidanylidene-1,3-thiazol-3-ium-3-yl]pentanoic acid

Systemtic Name: 4-methylbenzenesulfonate; 5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-4-oxidanylidene-1,3-thiazol-3-ium-3-yl]pentanoic acid Openeye Name: 4-methylbenzenesulfonate; 5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-4-oxo-thiazol-3-ium-3-yl]pentanoic acid CAS Name: 4-methylbenzenesulfonate; 5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(methylthio)-4-oxo-3-thiazol-3-iumyl]pentanoic acid IUPAC Name: 4-methylbenzenesulfonate; 5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-3-yl]pentanoic acid Traditional Name: 5-[(5E)-4-keto-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(methylthio)-2-thiazolin-3-ium-3-yl]valeric acid tosylate Formula: C24H26N2O6S4 MolecularWeight: 566.73304

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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)CCCCC(=O)O

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)CCCCC(=O)O

InChI

InChI=1S/C17H18N2O3S3.C7H8O3S/c1-18-11-7-3-4-8-12(11)24-16(18)14-15(22)19(17(23-2)25-14)10-6-5-9-13(20)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7-8H,5-6,9-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/b16-14+;