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

• ChemBase ID: 260569
• Molecular Formular: C9H7ClN2OS2
• Molecular Mass: 258.74768
• Monoisotopic Mass: 257.96883253
• SMILES: n1c(NC(=O)CCl)scc1c1sccc1
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1cccs1
• InChI: InChI=1S/C9H7ClN2OS2/c10-4-8(13)12-9-11-6(5-15-9)7-2-1-3-14-7/h1-3,5H,4H2,(H,11,12,13)
• InChIKey: MOSQPGNLODTNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-chloro-N-[4-(thiophen-2-yl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD03389176
• PubChem SID: 164316479
• PubChem CID: 1133996

CALCULATED PROPERTIES

• Acid pKa: 10.585681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9015632
• LogD (pH = 7.4): 2.9012976
• Log P: 2.9015665
• Molar Refractivity: 62.01 cm^3
• Polarizability: 24.500614 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%