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

• ChemBase ID: 255925
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: c1(ncc(s1)Cc1ccc(cc1)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C13H13ClN2O2S/c1-18-10-4-2-9(3-5-10)6-11-8-15-13(19-11)16-12(17)7-14/h2-5,8H,6-7H2,1H3,(H,15,16,17)
• InChIKey: MNFXCVLIVZJTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01562172
• PubChem SID: 164311835
• PubChem CID: 726216

CALCULATED PROPERTIES

• Acid pKa: 10.67162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1579
• LogD (pH = 7.4): 3.1576843
• Log P: 3.1579049
• Molar Refractivity: 76.4944 cm^3
• Polarizability: 28.757982 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%