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

• ChemBase ID: 263825
• Molecular Formular: C8H4ClNO2S2
• Molecular Mass: 245.70586
• Monoisotopic Mass: 244.93719805
• SMILES: c1(sc(nc1)c1sc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(s1)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C8H4ClNO2S2/c9-6-2-1-4(13-6)7-10-3-5(14-7)8(11)12/h1-3H,(H,11,12)
• InChIKey: WVWISMXPOCOVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105001
• PubChem SID: 164319735
• PubChem CID: 43156474

CALCULATED PROPERTIES

• Acid pKa: 3.2094898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7243853
• LogD (pH = 7.4): -0.44997737
• Log P: 2.9940197
• Molar Refractivity: 64.2629 cm^3
• Polarizability: 21.506453 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.352

Product Information

• Purity: 95%