2-chloro-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 30426
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(nc(c(s1)C)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C12H11ClN2OS/c1-8-11(9-5-3-2-4-6-9)15-12(17-8)14-10(16)7-13/h2-6H,7H2,1H3,(H,14,15,16)
• InChIKey: ZBFWXJNAOAVBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(5-methyl-4-phenyl-thiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD01356097
• PubChem SID: 160993733
• PubChem CID: 954257

CALCULATED PROPERTIES

• Acid pKa: 10.681352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.770276
• LogD (pH = 7.4): 3.7700634
• Log P: 3.7702792
• Molar Refractivity: 70.1764 cm^3
• Polarizability: 27.523657 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false