ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 290420
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: O=C(c1c(C)nc(c2ccc(O)c(C#N)c2)s1)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)C#N)O
• InChI: InChI=1S/C14H12N2O3S/c1-3-19-14(18)12-8(2)16-13(20-12)9-4-5-11(17)10(6-9)7-15/h4-6,17H,3H2,1-2H3
• InChIKey: WTMZFYPEMMFHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

Database IDs

• CAS Number: 161798-02-3
• MDL Number: MFCD15144699
• PubChem SID: 180675951
• PubChem CID: 71304245

CALCULATED PROPERTIES

• Acid pKa: 7.3168945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.826915
• LogD (pH = 7.4): 2.493182
• Log P: 2.833434
• Molar Refractivity: 85.22 cm^3
• Polarizability: 28.893879 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%