N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide

• ChemBase ID: 235743
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c1(N(c2cc(ccc2)C)C(=O)C)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(c1cccc(c1)C)C(=O)C
• InChI: InChI=1S/C13H13ClN2OS/c1-9-4-3-5-12(6-9)16(10(2)17)13-15-11(7-14)8-18-13/h3-6,8H,7H2,1-2H3
• InChIKey: ROENKKPAMXVNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06341990
• PubChem SID: 164291653
• PubChem CID: 2079397

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.326923
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2581587
• LogD (pH = 7.4): 3.258159
• Log P: 3.258159
• Molar Refractivity: 72.8821 cm^3
• Polarizability: 28.02814 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%