2-chloro-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 229393
• Molecular Formular: C11H7Cl3N2OS
• Molecular Mass: 321.61008
• Monoisotopic Mass: 319.93446689
• SMILES: c1(nc(cs1)c1cc(c(cc1)Cl)Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H7Cl3N2OS/c12-4-10(17)16-11-15-9(5-18-11)6-1-2-7(13)8(14)3-6/h1-3,5H,4H2,(H,15,16,17)
• InChIKey: DONIQPLIRWVDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[4-(3,4-dichloro-phenyl)-thiazol-2-yl]-acetamide

Database IDs

• MDL Number: MFCD01356637
• PubChem SID: 164285303
• PubChem CID: 2404880

CALCULATED PROPERTIES

• Acid pKa: 10.59168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3325043
• LogD (pH = 7.4): 4.3322425
• Log P: 4.3325076
• Molar Refractivity: 74.7297 cm^3
• Polarizability: 29.633726 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 4.426

Product Information

• Purity: 95%