N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide

• ChemBase ID: 237956
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(N(C(=O)C)c2ccc(cc2)CC)nc(cs1)CCl
• Canonical SMILES: CCc1ccc(cc1)N(c1scc(n1)CCl)C(=O)C
• InChI: InChI=1S/C14H15ClN2OS/c1-3-11-4-6-13(7-5-11)17(10(2)18)14-16-12(8-15)9-19-14/h4-7,9H,3,8H2,1-2H3
• InChIKey: BFIJWLYHPPGJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
• IUPAC Traditional name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
• Synonyms: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide

Database IDs

• MDL Number: MFCD06655114
• PubChem SID: 164293866
• PubChem CID: 3864051

CALCULATED PROPERTIES

• Acid pKa: 19.33112
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7027273
• LogD (pH = 7.4): 3.7027276
• Log P: 3.7027276
• Molar Refractivity: 77.4831 cm^3
• Polarizability: 29.860407 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%