4-[(2Z)-5-methoxycarbonyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

Systemtic Name: 4-[(2Z)-5-methoxycarbonyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate Openeye Name: 4-[(2Z)-5-methoxycarbonyl-2-[(1-methylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]butane-1-sulfonate CAS Name: 4-[(2Z)-5-methoxycarbonyl-2-[(1-methyl-2-quinolin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-butanesulfonate IUPAC Name: 4-[(2Z)-5-methoxycarbonyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate Traditional Name: 4-[(2Z)-5-carbomethoxy-2-[(1-methylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]butane-1-sulfonate Formula: C24H24N2O5S2 MolecularWeight: 484.58776

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=C(S3)C=CC(=C4)C(=O)OC)CCCCS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(C=CC2=CC=CC=C21)/C=C\3/N(C4=C(S3)C=CC(=C4)C(=O)OC)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C24H24N2O5S2/c1-25-19(11-9-17-7-3-4-8-20(17)25)16-23-26(13-5-6-14-33(28,29)30)21-15-18(24(27)31-2)10-12-22(21)32-23/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3