N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide

• ChemBase ID: 239884
• Molecular Formular: C15H17ClN2OS
• Molecular Mass: 308.82628
• Monoisotopic Mass: 308.07501185
• SMILES: c1(N(c2c(cc(cc2C)C)C)C(=O)C)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(c1c(C)cc(cc1C)C)C(=O)C
• InChI: InChI=1S/C15H17ClN2OS/c1-9-5-10(2)14(11(3)6-9)18(12(4)19)15-17-13(7-16)8-20-15/h5-6,8H,7H2,1-4H3
• InChIKey: OSIXKJGYHKWSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
• IUPAC Traditional name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
• Synonyms: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-mesitylacetamide

Database IDs

• MDL Number: MFCD06357882
• PubChem SID: 164295794
• PubChem CID: 2512674

CALCULATED PROPERTIES

• Acid pKa: 19.329357
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2850018
• LogD (pH = 7.4): 4.2850018
• Log P: 4.2850018
• Molar Refractivity: 82.9645 cm^3
• Polarizability: 31.547102 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%