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

Systemtic Name: (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfanyl-1,3-thiazol-3-ium-2-one; 4-methylbenzenesulfonate Openeye Name: (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfanyl-thiazol-3-ium-2-one; 4-methylbenzenesulfonate CAS Name: (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-(methylthio)-2-thiazol-3-iumone; 4-methylbenzenesulfonate IUPAC Name: (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfanyl-1,3-thiazol-3-ium-2-one; 4-methylbenzenesulfonate Traditional Name: (5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-(methylthio)-3-thiazolin-3-ium-2-one tosylate Formula: C21H22N2O4S4 MolecularWeight: 494.67038

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C(=C2N(C3=CC=CC=C3S2)C)SC1=O)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(/C(=C/2\N(C3=CC=CC=C3S2)C)/SC1=O)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H15N2OS3.C7H8O3S/c1-4-16-13(18-3)11(20-14(16)17)12-15(2)9-7-5-6-8-10(9)19-12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1