ethyl 2-(4-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate

• ChemBase ID: 77618
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: n1c(c2ccc(cc2)Cl)sc(c1O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO3S/c1-2-17-12(16)9-10(15)14-11(18-9)7-3-5-8(13)6-4-7/h3-6,15H,2H2,1H3
• InChIKey: GTTLQUWXZGMKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(4-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(4-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 263016-08-6
• MDL Number: MFCD00816787
• PubChem SID: 162042490
• PubChem CID: 5867324

CALCULATED PROPERTIES

• Acid pKa: 10.37221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.694464
• LogD (pH = 7.4): 4.6940155
• Log P: 4.69447
• Molar Refractivity: 80.0252 cm^3
• Polarizability: 27.210552 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

• Storage Warning: Irritant