2-[2-(furan-2-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115704
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: c1(NC(=O)c2occc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccco1
• InChI: InChI=1S/C10H8N2O4S/c13-8(14)4-6-5-17-10(11-6)12-9(15)7-2-1-3-16-7/h1-3,5H,4H2,(H,13,14)(H,11,12,15)
• InChIKey: ZTHFOWBWUKAYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-2-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(furan-2-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(2-furoylamino)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD06357915
• PubChem SID: 162101408
• PubChem CID: 4961867

CALCULATED PROPERTIES

• Acid pKa: 3.160415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8239417
• LogD (pH = 7.4): -2.0560944
• Log P: 1.4920187
• Molar Refractivity: 59.5997 cm^3
• Polarizability: 22.023058 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Partition Coefficient: -0.117
• Hydrophobicity(logP): 0.334

Product Information

• Purity: 95%; 95+%