2-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 26862
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c1(nc(cs1)c1cc(c(cc1)C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H13ClN2OS/c1-8-3-4-10(5-9(8)2)11-7-18-13(15-11)16-12(17)6-14/h3-5,7H,6H2,1-2H3,(H,15,16,17)
• InChIKey: ZDPNZGLZYQVPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide; 2-Chloro-N-[4-(3,4-dimethyl-phenyl)-thiazol-2-yl]-acetamide

Database IDs

• MDL Number: MFCD03423373
• PubChem SID: 160990169
• PubChem CID: 2063593

CALCULATED PROPERTIES

• Acid pKa: 10.591866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.151258
• LogD (pH = 7.4): 4.150996
• Log P: 4.1512613
• Molar Refractivity: 75.2025 cm^3
• Polarizability: 29.288008 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.056

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%