4-methylbenzenesulfonate; [(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-(2-methylsulfanylphenyl)-prop-2-ynyl-azanium

Systemtic Name: 4-methylbenzenesulfonate; [(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-(2-methylsulfanylphenyl)-prop-2-ynyl-azanium Openeye Name: 4-methylbenzenesulfonate; [(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-(2-methylsulfanylphenyl)-prop-2-ynyl-ammonium CAS Name: 4-methylbenzenesulfonate; [(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-[2-(methylthio)phenyl]-prop-2-ynylammonium IUPAC Name: 4-methylbenzenesulfonate; [(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-(2-methylsulfanylphenyl)-prop-2-ynylazanium Traditional Name: [(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-[2-(methylthio)phenyl]-propargyl-ammonium tosylate Formula: C27H26N2O3S3 MolecularWeight: 522.70194

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2SC1=CC=[N+](CC#C)C3=CC=CC=C3SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN\1C2=CC=CC=C2S/C1=C/C=[N+](CC#C)C3=CC=CC=C3SC

InChI

InChI=1S/C20H19N2S2.C7H8O3S/c1-4-14-22(17-10-6-7-11-18(17)23-3)15-13-20-21(2)16-9-5-8-12-19(16)24-20;1-6-2-4-7(5-3-6)11(8,9)10/h1,5-13,15H,14H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1