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

• ChemBase ID: 239900
• Molecular Formular: C14H14Cl2N2OS
• Molecular Mass: 329.24476
• Monoisotopic Mass: 328.02038944
• SMILES: c1(N(c2c(cc(cc2C)C)Cl)C(=O)C)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(c1c(C)cc(cc1Cl)C)C(=O)C
• InChI: InChI=1S/C14H14Cl2N2OS/c1-8-4-9(2)13(12(16)5-8)18(10(3)19)14-17-11(6-15)7-20-14/h4-5,7H,6H2,1-3H3
• InChIKey: IAHDUHMQVQNYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357884
• PubChem SID: 164295810
• PubChem CID: 2512681

CALCULATED PROPERTIES

• Acid pKa: 19.291597
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3756247
• LogD (pH = 7.4): 4.375625
• Log P: 4.375625
• Molar Refractivity: 82.7281 cm^3
• Polarizability: 31.719654 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%