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

Systemtic Name: 3-[2-[(E)-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C19H19NO5S2 MolecularWeight: 405.48786

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19NO5S2/c1-25-17-13-14(7-9-16(17)21)8-10-19-20(11-4-12-27(22,23)24)15-5-2-3-6-18(15)26-19/h2-3,5-10,13H,4,11-12H2,1H3,(H,22,23,24)