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

• ChemBase ID: 238612
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(N(c2c(cc(cc2)C)C)C(=O)C)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(c1ccc(cc1C)C)C(=O)C
• InChI: InChI=1S/C14H15ClN2OS/c1-9-4-5-13(10(2)6-9)17(11(3)18)14-16-12(7-15)8-19-14/h4-6,8H,7H2,1-3H3
• InChIKey: YPRZUCAOWXLDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655167
• PubChem SID: 164294522
• PubChem CID: 3865568

CALCULATED PROPERTIES

• Acid pKa: 19.33039
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7715802
• LogD (pH = 7.4): 3.7715802
• Log P: 3.7715802
• Molar Refractivity: 77.9233 cm^3
• Polarizability: 29.787058 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%