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

• ChemBase ID: 250567
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: c1(sc(nc1C)c1cscc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1cscc1
• InChI: InChI=1S/C9H7NO2S2/c1-5-7(9(11)12)14-8(10-5)6-2-3-13-4-6/h2-4H,1H3,(H,11,12)
• InChIKey: OGULDBMEXPEPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(thiophen-3-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(thiophen-3-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-thien-3-yl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07352306
• PubChem SID: 164306477
• PubChem CID: 7131236

CALCULATED PROPERTIES

• Acid pKa: 3.0722034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04126594
• LogD (pH = 7.4): -1.1072502
• Log P: 2.3586433
• Molar Refractivity: 65.1056 cm^3
• Polarizability: 21.232666 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): 2.605

Product Information

• Purity: 95%