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

• ChemBase ID: 260642
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(nc(c(s1)C(C)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(n1)c1ccccc1)C(C)C
• InChI: InChI=1S/C14H15ClN2OS/c1-9(2)13-12(10-6-4-3-5-7-10)17-14(19-13)16-11(18)8-15/h3-7,9H,8H2,1-2H3,(H,16,17,18)
• InChIKey: UDKRWKUPYQWIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-phenyl-5-(propan-2-yl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-(5-isopropyl-4-phenyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-(5-isopropyl-4-phenyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD20233431
• PubChem SID: 164316552
• PubChem CID: 54592484

CALCULATED PROPERTIES

• Acid pKa: 10.669831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.501864
• LogD (pH = 7.4): 4.5016456
• Log P: 4.501867
• Molar Refractivity: 79.172 cm^3
• Polarizability: 31.201431 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 4.561

Product Information

• Purity: 95%