4-[(E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]benzoic acid

Systemtic Name: 4-[(E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]benzoic acid Openeye Name: 4-[(E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]vinyl]benzoic acid CAS Name: 4-[(E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]benzoic acid IUPAC Name: 4-[(E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]benzoic acid Traditional Name: 4-[(E)-2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]vinyl]benzoic acid Formula: C19H18NO5S2+ MolecularWeight: 404.47992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)[N+](=C(S2)C=CC3=CC=C(C=C3)C(=O)O)CCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)[N+](=C(S2)/C=C/C3=CC=C(C=C3)C(=O)O)CCCS(=O)(=O)O

InChI

InChI=1S/C19H17NO5S2/c21-19(22)15-9-6-14(7-10-15)8-11-18-20(12-3-13-27(23,24)25)16-4-1-2-5-17(16)26-18/h1-2,4-11H,3,12-13H2,(H-,21,22,23,24,25)/p+1/b11-8+