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

• ChemBase ID: 117802
• Molecular Formular: C8H10ClN3O2S
• Molecular Mass: 247.7019
• Monoisotopic Mass: 247.01822526
• SMILES: c1(nc(CC(=O)NC)cs1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)CC(=O)NC
• InChI: InChI=1S/C8H10ClN3O2S/c1-10-6(13)2-5-4-15-8(11-5)12-7(14)3-9/h4H,2-3H2,1H3,(H,10,13)(H,11,12,14)
• InChIKey: OGOLIKNKEIJAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653299
• PubChem SID: 162089638
• PubChem CID: 49657902

CALCULATED PROPERTIES

• Acid pKa: 10.598631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5316713
• LogD (pH = 7.4): 0.53141373
• Log P: 0.53167486
• Molar Refractivity: 58.0104 cm^3
• Polarizability: 21.767467 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.094

Product Information

• Purity: 95+%