2-[2-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]phenyl]-3-methyl-butanedioic acid

Systemtic Name: 2-[2-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]phenyl]-3-methyl-butanedioic acid Openeye Name: 2-[2-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]phenyl]-3-methyl-butanedioic acid CAS Name: 2-[2-[1-(1,3-benzoxazol-2-ylthio)propyl]phenyl]-3-methylbutanedioic acid IUPAC Name: 2-[2-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]phenyl]-3-methylbutanedioic acid Traditional Name: 2-[2-[1-(1,3-benzoxazol-2-ylthio)propyl]phenyl]-3-methyl-succinic acid Formula: C21H21NO5S MolecularWeight: 399.46014

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1C(C(C)C(=O)O)C(=O)O)SC2=NC3=CC=CC=C3O2

Isomeric SMILES

CCC(C1=CC=CC=C1C(C(C)C(=O)O)C(=O)O)SC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C21H21NO5S/c1-3-17(28-21-22-15-10-6-7-11-16(15)27-21)13-8-4-5-9-14(13)18(20(25)26)12(2)19(23)24/h4-12,17-18H,3H2,1-2H3,(H,23,24)(H,25,26)