Molecule ID: 10367662

IUPAC Name: 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid

Description: The molecule is a member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is a member of isoxazoles, a carbamate ester, a member of monochlorobenzenes, an organic sulfide and a monocarboxylic acid.

SMILES: Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1N=C(O)OC(C)c1ccccc1Cl

SELFIES: [C][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][S][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][=C][Ring2][Ring1][C][N][=C][Branch1][C][O][O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]

InChI: InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 4.5