3-[(2Z)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoic acid

Systemtic Name: 3-[(2Z)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoic acid Openeye Name: 3-[(2Z)-2-[(1-methylpyridin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propanoic acid CAS Name: 3-[(2Z)-2-[(1-methyl-2-pyridin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]propanoic acid IUPAC Name: 3-[(2Z)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoic acid Traditional Name: 3-[(2Z)-2-[(1-methylpyridin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propionic acid Formula: C17H17N2O2S+ MolecularWeight: 313.39408

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC=C1C=C2N(C3=CC=CC=C3S2)CCC(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C17H16N2O2S/c1-18-10-5-4-6-13(18)12-16-19(11-9-17(20)21)14-7-2-3-8-15(14)22-16/h2-8,10,12H,9,11H2,1H3/p+1