Molecule ID: 138453915

IUPAC Name: 1-(4-chlorophenyl)-3-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea

Description: The molecule is a member of the class of 1,3-benzoxazoles that is 5-methyl-2-phenyl-1,3-benzoxazole which is substituted by a [(4-chlorophenyl)carbamothioyl]nitrilo group at position 5. It is a bacterial glutamate racemase inhibitor. It has a role as an EC 5.1.1.* (racemases acting on amino acids and derivatives) inhibitor. It is a member of 1,3-benzoxazoles, a member of thioureas and a member of monochlorobenzenes.

SMILES: Cc1ccc2oc(-c3cccc(N=C(S)Nc4ccc(Cl)cc4)c3)nc2c1

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

InChI: InChI=1S/C21H16ClN3OS/c1-13-5-10-19-18(11-13)25-20(26-19)14-3-2-4-17(12-14)24-21(27)23-16-8-6-15(22)7-9-16/h2-12H,1H3,(H2,23,24,27)

Molecular Properties:
- Polar Surface Area: 82.2 Ų
- LogP: 5.6