5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 113966
• Molecular Formular: C8H5NO2S2
• Molecular Mass: 211.2608
• Monoisotopic Mass: 210.97617041
• SMILES: s1c(c2nccs2)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1nccs1
• InChI: InChI=1S/C8H5NO2S2/c10-8(11)6-2-1-5(13-6)7-9-3-4-12-7/h1-4H,(H,10,11)
• InChIKey: JOQDQGHUGZODMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(1,3-thiazol-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(1,3-Thiazol-2-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD05885500
• PubChem SID: 162100153
• PubChem CID: 2052628

CALCULATED PROPERTIES

• Acid pKa: 3.3280587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05201604
• LogD (pH = 7.4): -1.1996453
• Log P: 2.0209303
• Molar Refractivity: 60.2982 cm^3
• Polarizability: 19.495203 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.989

Product Information

• Purity: 95+%