2-(thiophen-3-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 250226
• Molecular Formular: C8H5NO2S2
• Molecular Mass: 211.2608
• Monoisotopic Mass: 210.97617041
• SMILES: c1(nc(c2cscc2)sc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cscc1
• InChI: InChI=1S/C8H5NO2S2/c10-8(11)6-4-13-7(9-6)5-1-2-12-3-5/h1-4H,(H,10,11)
• InChIKey: JZSRMMAFRQYIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(thiophen-3-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-thien-3-yl-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07343850
• PubChem SID: 164306136
• PubChem CID: 7130819

CALCULATED PROPERTIES

• Acid pKa: 3.1757572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17873953
• LogD (pH = 7.4): -0.96926695
• Log P: 2.480684
• Molar Refractivity: 60.358 cm^3
• Polarizability: 19.483036 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%