N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 231034
• Molecular Formular: C15H17ClN2OS
• Molecular Mass: 308.82628
• Monoisotopic Mass: 308.07501185
• SMILES: c1(nc(cs1)c1ccc(C(C)(C)C)cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H17ClN2OS/c1-15(2,3)11-6-4-10(5-7-11)12-9-20-14(17-12)18-13(19)8-16/h4-7,9H,8H2,1-3H3,(H,17,18,19)
• InChIKey: KDLGEXHRCONWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• Synonyms: N-[4-(4-tert-Butyl-phenyl)-thiazol-2-yl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03392192
• PubChem SID: 164286944
• PubChem CID: 2384258

CALCULATED PROPERTIES

• Acid pKa: 10.591871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6694713
• LogD (pH = 7.4): 4.6692095
• Log P: 4.6694746
• Molar Refractivity: 83.786 cm^3
• Polarizability: 33.041786 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.934

Product Information

• Purity: 95%