2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 254485
• Molecular Formular: C14H9NO3S
• Molecular Mass: 271.29116
• Monoisotopic Mass: 271.03031415
• SMILES: c1(c(nc(s1)c1occc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1c1ccccc1)c1ccco1
• InChI: InChI=1S/C14H9NO3S/c16-14(17)12-11(9-5-2-1-3-6-9)15-13(19-12)10-7-4-8-18-10/h1-8H,(H,16,17)
• InChIKey: ISOKSHFZZCNJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2-furyl)-4-phenyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09802200
• PubChem SID: 164310395
• PubChem CID: 17535109

CALCULATED PROPERTIES

• Acid pKa: 3.1861842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.249849
• LogD (pH = 7.4): 0.092303954
• Log P: 3.5401535
• Molar Refractivity: 80.5634 cm^3
• Polarizability: 28.565418 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.333

Product Information

• Purity: 95%