ethyl 4-[2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamido]benzoate

• ChemBase ID: 253100
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: N1=C(CC(=O)Nc2ccc(C(=O)OCC)cc2)SCC1=O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CC1=NC(=O)CS1
• InChI: InChI=1S/C14H14N2O4S/c1-2-20-14(19)9-3-5-10(6-4-9)15-11(17)7-13-16-12(18)8-21-13/h3-6H,2,7-8H2,1H3,(H,15,17)
• InChIKey: JQQHJACMFQWARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamido]benzoate
• IUPAC Traditional name: ethyl 4-[2-(4-oxo-5H-1,3-thiazol-2-yl)acetamido]benzoate
• Synonyms: ethyl 4-[2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamido]benzoate

Database IDs

• MDL Number: MFCD08691412
• PubChem SID: 164309010
• PubChem CID: 16228672

CALCULATED PROPERTIES

• Acid pKa: 12.515404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3031547
• LogD (pH = 7.4): 1.3031515
• Log P: 1.3031547
• Molar Refractivity: 80.1153 cm^3
• Polarizability: 30.215761 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%