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

• ChemBase ID: 233786
• Molecular Formular: C13H14Cl2N2O2S
• Molecular Mass: 333.23346
• Monoisotopic Mass: 332.01530406
• SMILES: n1c(scc1CCl)CC(=O)Nc1c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1NC(=O)Cc1scc(n1)CCl.Cl
• InChI: InChI=1S/C13H13ClN2O2S.ClH/c1-18-11-5-3-2-4-10(11)16-12(17)6-13-15-9(7-14)8-19-13;/h2-5,8H,6-7H2,1H3,(H,16,17);1H
• InChIKey: ZRRUZLYQDIRRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07285663
• PubChem SID: 164289696
• PubChem CID: 12006227

CALCULATED PROPERTIES

• Acid pKa: 12.267532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.592623
• LogD (pH = 7.4): 2.5926702
• Log P: 2.5926764
• Molar Refractivity: 76.1364 cm^3
• Polarizability: 28.822815 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%
• Salt Data: HCl