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

• ChemBase ID: 239891
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: c1(N(c2c(OC)cccc2)C(=O)C)nc(cs1)CCl
• Canonical SMILES: COc1ccccc1N(c1scc(n1)CCl)C(=O)C
• InChI: InChI=1S/C13H13ClN2O2S/c1-9(17)16(13-15-10(7-14)8-19-13)11-5-3-4-6-12(11)18-2/h3-6,8H,7H2,1-2H3
• InChIKey: HDFBSKTWAIWYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357883
• PubChem SID: 164295801
• PubChem CID: 2512677

CALCULATED PROPERTIES

• Acid pKa: 19.272444
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5870662
• LogD (pH = 7.4): 2.5870662
• Log P: 2.5870662
• Molar Refractivity: 74.3041 cm^3
• Polarizability: 28.818045 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%