2-[3-(2-carboxyethylsulfanyl)-3-[3-[(E)-2-(4-methylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]propyl]benzoic acid

Systemtic Name: 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(E)-2-(4-methylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]propyl]benzoic acid Openeye Name: 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(E)-2-(4-methylsulfonyl-1,3-benzoxazol-2-yl)vinyl]phenyl]propyl]benzoic acid CAS Name: 2-[3-(2-carboxyethylthio)-3-[3-[(E)-2-(4-methylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]propyl]benzoic acid IUPAC Name: 2-[3-(2-carboxyethylsulfanyl)-3-[3-[(E)-2-(4-methylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]propyl]benzoic acid Traditional Name: 2-[3-(2-carboxyethylthio)-3-[3-[(E)-2-(4-mesyl-1,3-benzoxazol-2-yl)vinyl]phenyl]propyl]benzoic acid Formula: C29H27NO7S2 MolecularWeight: 565.65718

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC2=C1N=C(O2)C=CC3=CC(=CC=C3)C(CCC4=CC=CC=C4C(=O)O)SCCC(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC=CC2=C1N=C(O2)/C=C/C3=CC(=CC=C3)C(CCC4=CC=CC=C4C(=O)O)SCCC(=O)O

InChI

InChI=1S/C29H27NO7S2/c1-39(35,36)25-11-5-10-23-28(25)30-26(37-23)15-12-19-6-4-8-21(18-19)24(38-17-16-27(31)32)14-13-20-7-2-3-9-22(20)29(33)34/h2-12,15,18,24H,13-14,16-17H2,1H3,(H,31,32)(H,33,34)/b15-12+