ethyl 2-[2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 270642
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=O)Cc1ccccc1
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C15H16N2O3S/c1-2-20-14(19)9-12-10-21-15(16-12)17-13(18)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,17,18)
• InChIKey: ZAFYLKARKYIKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetate
• Synonyms: ethyl 2-[2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetate

Database IDs

• MDL Number: MFCD00249872
• PubChem SID: 164326552
• PubChem CID: 702939

CALCULATED PROPERTIES

• Acid pKa: 10.718522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9146366
• LogD (pH = 7.4): 2.9144413
• Log P: 2.9146395
• Molar Refractivity: 80.7779 cm^3
• Polarizability: 30.754622 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%