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

Systemtic Name: (5E)-5-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-3-ethyl-2-methylsulfanyl-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate Openeye Name: (5E)-5-(3-butyl-4-methyl-thiazol-2-ylidene)-3-ethyl-2-methylsulfanyl-thiazol-3-ium-4-one; 4-methylbenzenesulfonate CAS Name: (5E)-5-(3-butyl-4-methyl-2-thiazolylidene)-3-ethyl-2-(methylthio)-4-thiazol-3-iumone; 4-methylbenzenesulfonate IUPAC Name: (5E)-5-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-3-ethyl-2-methylsulfanyl-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate Traditional Name: (5E)-5-(3-butyl-4-methyl-4-thiazolin-2-ylidene)-3-ethyl-2-(methylthio)-2-thiazolin-3-ium-4-one tosylate Formula: C21H28N2O4S4 MolecularWeight: 500.71802

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=CSC1=C2C(=O)[N+](=C(S2)SC)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCN\1C(=CS/C1=C/2\C(=O)[N+](=C(S2)SC)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H21N2OS3.C7H8O3S/c1-5-7-8-16-10(3)9-19-13(16)11-12(17)15(6-2)14(18-4)20-11;1-6-2-4-7(5-3-6)11(8,9)10/h9H,5-8H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-11+;