4-methylbenzenesulfonate; N-[3-methyl-2-[(E)-2-phenylazanylethenyl]-1,3-benzothiazol-3-ium-6-yl]ethanamide

Systemtic Name: 4-methylbenzenesulfonate; N-[3-methyl-2-[(E)-2-phenylazanylethenyl]-1,3-benzothiazol-3-ium-6-yl]ethanamide Openeye Name: N-[2-[(E)-2-anilinovinyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]acetamide; 4-methylbenzenesulfonate CAS Name: N-[2-[(E)-2-anilinoethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]acetamide; 4-methylbenzenesulfonate IUPAC Name: N-[2-[(E)-2-anilinoethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]acetamide; 4-methylbenzenesulfonate Traditional Name: N-[2-[(E)-2-anilinovinyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]acetamide tosylate Formula: C25H25N3O4S2 MolecularWeight: 495.6137

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)NC1=CC2=C(C=C1)[N+](=C(S2)C=CNC3=CC=CC=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)NC1=CC2=C(C=C1)[N+](=C(S2)/C=C/NC3=CC=CC=C3)C

InChI

InChI=1S/C18H17N3OS.C7H8O3S/c1-13(22)20-15-8-9-16-17(12-15)23-18(21(16)2)10-11-19-14-6-4-3-5-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,1-2H3,(H,20,22);2-5H,1H3,(H,8,9,10)