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

• ChemBase ID: 233803
• Molecular Formular: C18H14ClFN2OS
• Molecular Mass: 360.8329632
• Monoisotopic Mass: 360.04993998
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N(C(=O)CCl)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1scc(n1)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C18H14ClFN2OS/c19-10-17(23)22(11-13-4-2-1-3-5-13)18-21-16(12-24-18)14-6-8-15(20)9-7-14/h1-9,12H,10-11H2
• InChIKey: BFLYBAQCVHXCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04623523
• PubChem SID: 164289713
• PubChem CID: 3150710

CALCULATED PROPERTIES

• Acid pKa: 16.433844
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8556595
• LogD (pH = 7.4): 4.8556595
• Log P: 4.8556595
• Molar Refractivity: 93.065 cm^3
• Polarizability: 36.85392 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.563

Product Information

• Purity: 95%