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

• ChemBase ID: 236102
• Molecular Formular: C12H9Cl3N2OS
• Molecular Mass: 335.63666
• Monoisotopic Mass: 333.95011696
• SMILES: c1(N(c2cc(c(cc2)Cl)Cl)C(=O)C)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(c1ccc(c(c1)Cl)Cl)C(=O)C
• InChI: InChI=1S/C12H9Cl3N2OS/c1-7(18)17(12-16-8(5-13)6-19-12)9-2-3-10(14)11(15)4-9/h2-4,6H,5H2,1H3
• InChIKey: UFSPYRHPTKZYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342820
• PubChem SID: 164292012
• PubChem CID: 2081084

CALCULATED PROPERTIES

• Acid pKa: 19.323757
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9528267
• LogD (pH = 7.4): 3.9528267
• Log P: 3.9528267
• Molar Refractivity: 77.4505 cm^3
• Polarizability: 30.17199 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%