2-chloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide

• ChemBase ID: 230751
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c1(nc(cs1)c1ccc(cc1)C)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C13H13ClN2OS/c1-8-3-5-10(6-4-8)11-7-18-13(15-11)16-12(17)9(2)14/h3-7,9H,1-2H3,(H,15,16,17)
• InChIKey: TUYKCGYKNFKCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
• Synonyms: 2-Chloro-N-(4-p-tolyl-thiazol-2-yl)-propionamide

Database IDs

• MDL Number: MFCD03964623
• PubChem SID: 164286661
• PubChem CID: 3809751

CALCULATED PROPERTIES

• Acid pKa: 10.559428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2066
• LogD (pH = 7.4): 4.2063184
• Log P: 4.206604
• Molar Refractivity: 74.6552 cm^3
• Polarizability: 29.365522 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.136

Product Information

• Purity: 95%