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

• ChemBase ID: 74063
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: n1c(c2ccc(cc2)C)sc(c1O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C13H13NO3S/c1-3-17-13(16)10-11(15)14-12(18-10)9-6-4-8(2)5-7-9/h4-7,15H,3H2,1-2H3
• InChIKey: HTQNUGGPEURDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 263016-18-8
• MDL Number: MFCD00816791
• PubChem SID: 162038982
• PubChem CID: 5887514

CALCULATED PROPERTIES

• Acid pKa: 10.376287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6038413
• LogD (pH = 7.4): 4.603397
• Log P: 4.6038465
• Molar Refractivity: 80.2616 cm^3
• Polarizability: 27.050892 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: Irritant