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

• ChemBase ID: 240233
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c1(ncc(s1)Cc1cc(ccc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1cccc(c1)C
• InChI: InChI=1S/C13H13ClN2OS/c1-9-3-2-4-10(5-9)6-11-8-15-13(18-11)16-12(17)7-14/h2-5,8H,6-7H2,1H3,(H,15,16,17)
• InChIKey: KXFVWFYUQWFRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02279389
• PubChem SID: 164296143
• PubChem CID: 2517813

CALCULATED PROPERTIES

• Acid pKa: 10.671516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8289928
• LogD (pH = 7.4): 3.8287768
• Log P: 3.8289976
• Molar Refractivity: 75.0724 cm^3
• Polarizability: 27.969587 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.576

Product Information

• Purity: 95%