4-methylbenzenesulfonate; 2-[2-(1-phenylazanylethenyl)-2H-1,3-benzothiazol-3-yl]hexanoic acid

Systemtic Name: 4-methylbenzenesulfonate; 2-[2-(1-phenylazanylethenyl)-2H-1,3-benzothiazol-3-yl]hexanoic acid Openeye Name: 2-[2-(1-anilinovinyl)-2H-1,3-benzothiazol-3-yl]hexanoic acid; 4-methylbenzenesulfonate CAS Name: 2-[2-(1-anilinoethenyl)-2H-1,3-benzothiazol-3-yl]hexanoic acid; 4-methylbenzenesulfonate IUPAC Name: 2-[2-(1-anilinoethenyl)-2H-1,3-benzothiazol-3-yl]hexanoic acid; 4-methylbenzenesulfonate Traditional Name: 2-[2-(1-anilinovinyl)-2H-1,3-benzothiazol-3-yl]hexanoic acid tosylate Formula: C28H31N2O5S2- MolecularWeight: 539.68614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)N1C(SC2=CC=CC=C21)C(=C)NC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCC(C(=O)O)N1C(SC2=CC=CC=C21)C(=C)NC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H24N2O2S.C7H8O3S/c1-3-4-12-18(21(24)25)23-17-13-8-9-14-19(17)26-20(23)15(2)22-16-10-6-5-7-11-16;1-6-2-4-7(5-3-6)11(8,9)10/h5-11,13-14,18,20,22H,2-4,12H2,1H3,(H,24,25);2-5H,1H3,(H,8,9,10)/p-1