3-[(2E)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-[(1-methylpyridin-1-ium-4-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-[(1-methyl-4-pyridin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[(1-methylpyridin-1-ium-4-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C17H18N2O3S2 MolecularWeight: 362.46642

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=C(C=C1)C=C2N(C3=CC=CC=C3S2)CCCS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CC=C(C=C1)/C=C/2\N(C3=CC=CC=C3S2)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C17H18N2O3S2/c1-18-10-7-14(8-11-18)13-17-19(9-4-12-24(20,21)22)15-5-2-3-6-16(15)23-17/h2-3,5-8,10-11,13H,4,9,12H2,1H3