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

• ChemBase ID: 287855
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: O=C(c1c(C)nc(c2ccc(O)c(C=O)c2)s1)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)C=O)O
• InChI: InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
• InChIKey: NJRGQNNSIAFIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161798-01-2
• PubChem SID: 180673386
• PubChem CID: 10913301

CALCULATED PROPERTIES

• Acid pKa: 7.61077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.336512
• LogD (pH = 7.4): 3.1336987
• Log P: 3.3398404
• Molar Refractivity: 86.0824 cm^3
• Polarizability: 28.969404 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%