2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide

• ChemBase ID: 232660
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: n1c(scc1CCl)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: ClCc1csc(n1)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C14H15ClN2OS/c1-9-3-4-10(2)12(5-9)17-13(18)6-14-16-11(7-15)8-19-14/h3-5,8H,6-7H2,1-2H3,(H,17,18)
• InChIKey: OMSUYSUJHQGZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
• Synonyms: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide

Database IDs

• MDL Number: MFCD04619487
• PubChem SID: 164288570
• PubChem CID: 2487344

CALCULATED PROPERTIES

• Acid pKa: 14.020819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7771373
• LogD (pH = 7.4): 3.7771897
• Log P: 3.7771904
• Molar Refractivity: 79.7556 cm^3
• Polarizability: 29.7922 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 148°C
• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%