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

Systemtic Name: 3-[(2Z)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(1-methylpyridin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(1-methyl-2-pyridin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(1-methylpyridin-1-ium-2-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=CC=C1C=C2N(C3=CC=CC=C3S2)CCCS(=O)(=O)[O-]

Isomeric SMILES

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

InChI

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