2-chloro-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 17654
• Molecular Formular: C12H10ClFN2OS
• Molecular Mass: 284.7370032
• Monoisotopic Mass: 284.01863985
• SMILES: c1(c2ccc(cc2)F)nc(sc1C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C12H10ClFN2OS/c1-7-11(8-2-4-9(14)5-3-8)16-12(18-7)15-10(17)6-13/h2-5H,6H2,1H3,(H,15,16,17)
• InChIKey: HDDMQVONPAXBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[4-(4-fluoro-phenyl)-5-methyl-thiazol-2-yl]-acetamide; 2-chloro-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD07186521
• PubChem SID: 160980961
• PubChem CID: 3163696

CALCULATED PROPERTIES

• Acid pKa: 10.681397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9129782
• LogD (pH = 7.4): 3.9127655
• Log P: 3.9129813
• Molar Refractivity: 70.3928 cm^3
• Polarizability: 27.238138 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.776

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%