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

Systemtic Name: 3-[(2Z)-2-[(1-ethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(1-ethylpyridin-1-ium-4-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(1-ethyl-4-pyridin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(1-ethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(1-ethylpyridin-1-ium-4-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C18H20N2O3S2 MolecularWeight: 376.493

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N2O3S2/c1-2-19-11-8-15(9-12-19)14-18-20(10-5-13-25(21,22)23)16-6-3-4-7-17(16)24-18/h3-4,6-9,11-12,14H,2,5,10,13H2,1H3