4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonyl-benzoic acid

Systemtic Name: 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonyl-benzoic acid Openeye Name: 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonyl-benzoic acid CAS Name: 4-[4-[2-(1H-imidazol-2-yl)-1-sulfanylideneethyl]phenoxy]-3-methylsulfonylbenzoic acid IUPAC Name: 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid Traditional Name: 4-[4-[2-(1H-imidazol-2-yl)thioacetyl]phenoxy]-3-mesyl-benzoic acid Formula: C19H16N2O5S2 MolecularWeight: 416.47074

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)OC2=CC=C(C=C2)C(=S)CC3=NC=CN3

Isomeric SMILES

CS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)OC2=CC=C(C=C2)C(=S)CC3=NC=CN3

InChI

InChI=1S/C19H16N2O5S2/c1-28(24,25)17-10-13(19(22)23)4-7-15(17)26-14-5-2-12(3-6-14)16(27)11-18-20-8-9-21-18/h2-10H,11H2,1H3,(H,20,21)(H,22,23)