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

• ChemBase ID: 260519
• Molecular Formular: C12H10Cl2N2OS
• Molecular Mass: 301.1916
• Monoisotopic Mass: 299.98908931
• SMILES: c1(nc(c(s1)C)c1ccc(cc1)Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H10Cl2N2OS/c1-7-11(8-2-4-9(14)5-3-8)16-12(18-7)15-10(17)6-13/h2-5H,6H2,1H3,(H,15,16,17)
• InChIKey: MQXGWXADRZNWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02251220
• PubChem SID: 164316429
• PubChem CID: 4909320

CALCULATED PROPERTIES

• Acid pKa: 10.681353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.374321
• LogD (pH = 7.4): 4.3741083
• Log P: 4.374324
• Molar Refractivity: 74.9812 cm^3
• Polarizability: 29.425795 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 4.346

Product Information

• Purity: 95%