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

Systemtic Name: 3-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-(2,4-dimethoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-(2,4-dimethoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C20H21NO5S2 MolecularWeight: 419.51444

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)[O-])OC

Isomeric SMILES

COC1=CC(=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)[O-])OC

InChI

InChI=1S/C20H21NO5S2/c1-25-16-10-8-15(18(14-16)26-2)9-11-20-21(12-5-13-28(22,23)24)17-6-3-4-7-19(17)27-20/h3-4,6-11,14H,5,12-13H2,1-2H3/b11-9+