2-methyl-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115147
• Molecular Formular: C10H7NO3S2
• Molecular Mass: 253.29748
• Monoisotopic Mass: 252.98673509
• SMILES: c1(c(nc(s1)C)C(=O)O)C(=O)c1sccc1
• Canonical SMILES: Cc1nc(c(s1)C(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C10H7NO3S2/c1-5-11-7(10(13)14)9(16-5)8(12)6-3-2-4-15-6/h2-4H,1H3,(H,13,14)
• InChIKey: DPZZTEBTRXIKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Methyl-5-(2-thienylcarbonyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09743080
• PubChem SID: 162100293
• PubChem CID: 42281603

CALCULATED PROPERTIES

• Acid pKa: 3.0459764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.118564725
• LogD (pH = 7.4): -1.1658432
• Log P: 2.3032105
• Molar Refractivity: 59.8408 cm^3
• Polarizability: 22.713121 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.207

Product Information

• Purity: 95+%