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

• ChemBase ID: 260645
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(NC(=O)CCl)sc(c(n1)C)Cc1ccc(cc1)C
• Canonical SMILES: ClCC(=O)Nc1nc(c(s1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C14H15ClN2OS/c1-9-3-5-11(6-4-9)7-12-10(2)16-14(19-12)17-13(18)8-15/h3-6H,7-8H2,1-2H3,(H,16,17,18)
• InChIKey: QSBRIZFWLRXFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl}acetamide
• Synonyms: 2-chloro-N-[4-methyl-5-(4-methylbenzyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD20233432
• PubChem SID: 164316555
• PubChem CID: 54592485

CALCULATED PROPERTIES

• Acid pKa: 10.6714325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9603636
• LogD (pH = 7.4): 3.960147
• Log P: 3.9603677
• Molar Refractivity: 79.6639 cm^3
• Polarizability: 29.721 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.351

Product Information

• Purity: 95%