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

• ChemBase ID: 261763
• Molecular Formular: C12H10ClFN2OS
• Molecular Mass: 284.7370032
• Monoisotopic Mass: 284.01863985
• SMILES: c1(N(C(=O)C)c2ccc(cc2)F)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(c1ccc(cc1)F)C(=O)C
• InChI: InChI=1S/C12H10ClFN2OS/c1-8(17)16(11-4-2-9(14)3-5-11)12-15-10(6-13)7-18-12/h2-5,7H,6H2,1H3
• InChIKey: OVSLGBMBFQUOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912980
• PubChem SID: 164317673
• PubChem CID: 45791890

CALCULATED PROPERTIES

• Acid pKa: 19.331244
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8874393
• LogD (pH = 7.4): 2.8874395
• Log P: 2.8874395
• Molar Refractivity: 68.0573 cm^3
• Polarizability: 26.026176 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%