ethyl 5-acetyl-2-phenyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 54107
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: c1(C(=O)OCC)c(sc(n1)c1ccccc1)C(=O)C
• Canonical SMILES: CCOC(=O)c1nc(sc1C(=O)C)c1ccccc1
• InChI: InChI=1S/C14H13NO3S/c1-3-18-14(17)11-12(9(2)16)19-13(15-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: DZEVIDSHPCONQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-phenyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2-phenyl-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 5-acetyl-2-phenylthiazole-4-carboxylate

Database IDs

• MDL Number: MFCD00173944
• PubChem SID: 162058870
• PubChem CID: 2745356

CALCULATED PROPERTIES

• Acid pKa: 13.655919
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.893031
• LogD (pH = 7.4): 2.893031
• Log P: 2.8930311
• Molar Refractivity: 82.9568 cm^3
• Polarizability: 28.430546 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%