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

• ChemBase ID: 117815
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: c1(cc(ns1)C)NC(=O)CCl
• Canonical SMILES: Cc1cc(sn1)NC(=O)CCl
• InChI: InChI=1S/C6H7ClN2OS/c1-4-2-6(11-9-4)8-5(10)3-7/h2H,3H2,1H3,(H,8,10)
• InChIKey: PPDIVWQPAJUVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653304
• PubChem SID: 162090815
• PubChem CID: 49657906

CALCULATED PROPERTIES

• Acid pKa: 10.097696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0144832
• LogD (pH = 7.4): 1.0144427
• Log P: 1.0152797
• Molar Refractivity: 45.3666 cm^3
• Polarizability: 16.740435 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.54

Product Information

• Purity: 95+%