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

• ChemBase ID: 260626
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: n1c(NC(=O)CCl)scc1c1occc1
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccco1
• InChI: InChI=1S/C9H7ClN2O2S/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: IEHSBPWJUKTVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03690367
• PubChem SID: 164316536
• PubChem CID: 7988238

CALCULATED PROPERTIES

• Acid pKa: 10.578701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1846616
• LogD (pH = 7.4): 2.1843917
• Log P: 2.1846652
• Molar Refractivity: 57.511 cm^3
• Polarizability: 22.726572 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.494

Product Information

• Purity: 95%