2-chloro-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetamide

• ChemBase ID: 260570
• Molecular Formular: C8H9ClN2OS
• Molecular Mass: 216.68786
• Monoisotopic Mass: 216.0124116
• SMILES: c1(nc2c(s1)CCC2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(n1)CCC2
• InChI: InChI=1S/C8H9ClN2OS/c9-4-7(12)11-8-10-5-2-1-3-6(5)13-8/h1-4H2,(H,10,11,12)
• InChIKey: JRHGKKOMFOJBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetamide
• Synonyms: 2-chloro-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetamide

Database IDs

• MDL Number: MFCD14649122
• PubChem SID: 164316480
• PubChem CID: 52176015

CALCULATED PROPERTIES

• Acid pKa: 10.689417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.105379
• LogD (pH = 7.4): 2.105172
• Log P: 2.1053836
• Molar Refractivity: 52.7514 cm^3
• Polarizability: 19.587196 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.023

Product Information

• Purity: 95%