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

• ChemBase ID: 270457
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c1(sc(nc1)c1occc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccco1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)6-4-9-7(13-6)5-2-1-3-12-5/h1-4H,(H,10,11)
• InChIKey: PKXIBGCQUJMWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07376803
• PubChem SID: 164326367
• PubChem CID: 43156440

CALCULATED PROPERTIES

• Acid pKa: 3.195669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77468544
• LogD (pH = 7.4): -1.9391984
• Log P: 1.5070778
• Molar Refractivity: 55.7992 cm^3
• Polarizability: 17.726068 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%