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

• ChemBase ID: 81587
• Molecular Formular: C12H9Cl2NO3S
• Molecular Mass: 318.17576
• Monoisotopic Mass: 316.96801951
• SMILES: n1c(c2ccc(cc2Cl)Cl)sc(c1O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO3S/c1-2-18-12(17)9-10(16)15-11(19-9)7-4-3-6(13)5-8(7)14/h3-5,16H,2H2,1H3
• InChIKey: REQSKIDVCSYJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 262856-01-9
• MDL Number: MFCD00816792
• PubChem SID: 162068706
• PubChem CID: 5877273

CALCULATED PROPERTIES

• Acid pKa: 10.330605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2985086
• LogD (pH = 7.4): 5.2980146
• Log P: 5.298515
• Molar Refractivity: 84.83 cm^3
• Polarizability: 29.169018 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-153°C

Safety Information

• Storage Warning: Irritant