3-[(2Z)-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-methoxy-2-[(1-methyl-2-pyridin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C18H20N2O4S2 MolecularWeight: 392.4924

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC=C1C=C2N(C3=C(S2)C=CC(=C3)OC)CCCS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CC=CC=C1/C=C\2/N(C3=C(S2)C=CC(=C3)OC)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C18H20N2O4S2/c1-19-9-4-3-6-14(19)12-18-20(10-5-11-26(21,22)23)16-13-15(24-2)7-8-17(16)25-18/h3-4,6-9,12-13H,5,10-11H2,1-2H3