N-[bis(furan-2-yl)-1,3-thiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 229359
• Molecular Formular: C13H9ClN2O3S
• Molecular Mass: 308.74016
• Monoisotopic Mass: 308.00224084
• SMILES: c1(c(sc(n1)NC(=O)CCl)c1occc1)c1occc1
• Canonical SMILES: ClCC(=O)Nc1sc(c(n1)c1ccco1)c1ccco1
• InChI: InChI=1S/C13H9ClN2O3S/c14-7-10(17)15-13-16-11(8-3-1-5-18-8)12(20-13)9-4-2-6-19-9/h1-6H,7H2,(H,15,16,17)
• InChIKey: HZYXVMMMXAIHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(furan-2-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-[bis(furan-2-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
• Synonyms: 2-Chloro-N-(4,5-di-furan-2-yl-thiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD03965260
• PubChem SID: 164285269
• PubChem CID: 2385998

CALCULATED PROPERTIES

• Acid pKa: 10.546358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8888395
• LogD (pH = 7.4): 2.8885486
• Log P: 2.8888433
• Molar Refractivity: 74.8222 cm^3
• Polarizability: 30.517273 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.378

Product Information

• Purity: 95%