3-[2-carboxyethylsulfanyl-[3-cyano-5-[(E)-2-(5-fluoranyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]benzoic acid

Systemtic Name: 3-[2-carboxyethylsulfanyl-[3-cyano-5-[(E)-2-(5-fluoranyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]benzoic acid Openeye Name: 3-[2-carboxyethylsulfanyl-[3-cyano-5-[(E)-2-(5-fluoro-1,3-benzoxazol-2-yl)vinyl]phenyl]methyl]benzoic acid CAS Name: 3-[(2-carboxyethylthio)-[3-cyano-5-[(E)-2-(5-fluoro-1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]benzoic acid IUPAC Name: 3-[2-carboxyethylsulfanyl-[3-cyano-5-[(E)-2-(5-fluoro-1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]benzoic acid Traditional Name: 3-[(2-carboxyethylthio)-[3-cyano-5-[(E)-2-(5-fluoro-1,3-benzoxazol-2-yl)vinyl]phenyl]methyl]benzoic acid Formula: C27H19FN2O5S MolecularWeight: 502.513563

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(C2=CC(=CC(=C2)C=CC3=NC4=C(O3)C=CC(=C4)F)C#N)SCCC(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)C(C2=CC(=CC(=C2)/C=C/C3=NC4=C(O3)C=CC(=C4)F)C#N)SCCC(=O)O)C(=O)O

InChI

InChI=1S/C27H19FN2O5S/c28-21-5-6-23-22(14-21)30-24(35-23)7-4-16-10-17(15-29)12-20(11-16)26(36-9-8-25(31)32)18-2-1-3-19(13-18)27(33)34/h1-7,10-14,26H,8-9H2,(H,31,32)(H,33,34)/b7-4+