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

• ChemBase ID: 273776
• Molecular Formular: C8H5NO2S2
• Molecular Mass: 211.2608
• Monoisotopic Mass: 210.97617041
• SMILES: c1(sc(nc1)c1cscc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1cscc1
• InChI: InChI=1S/C8H5NO2S2/c10-8(11)6-3-9-7(13-6)5-1-2-12-4-5/h1-4H,(H,10,11)
• InChIKey: VGZDKHKEXMWAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11208448
• PubChem SID: 164329686
• PubChem CID: 43156461

CALCULATED PROPERTIES

• Acid pKa: 3.224864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.030236667
• LogD (pH = 7.4): -1.2143916
• Log P: 2.2272732
• Molar Refractivity: 60.5141 cm^3
• Polarizability: 19.488575 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.406

Product Information

• Purity: 95%