(5E)-3-ethyl-2-methylsulfanyl-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate

Systemtic Name: (5E)-3-ethyl-2-methylsulfanyl-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate Openeye Name: (5E)-3-ethyl-2-methylsulfanyl-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]thiazol-3-ium-4-one; 4-methylbenzenesulfonate CAS Name: (5E)-3-ethyl-2-(methylthio)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-thiazol-3-iumone; 4-methylbenzenesulfonate IUPAC Name: (5E)-3-ethyl-2-methylsulfanyl-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate Traditional Name: (5E)-3-ethyl-2-(methylthio)-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-2-thiazolin-3-ium-4-one tosylate Formula: C22H21F3N2O4S4 MolecularWeight: 562.66835

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC(=C2N(C3=C(S2)C=C(C=C3)C(F)(F)F)C)C1=O)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(S/C(=C/2\N(C3=C(S2)C=C(C=C3)C(F)(F)F)C)/C1=O)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C15H14F3N2OS3.C7H8O3S/c1-4-20-12(21)11(24-14(20)22-3)13-19(2)9-6-5-8(15(16,17)18)7-10(9)23-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-11+;