5-benzoyl-2-methyl-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115145
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: c1(c(sc(n1)C)C(=O)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)C(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H9NO3S/c1-7-13-9(12(15)16)11(17-7)10(14)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
• InChIKey: PBDDMVVRMQQXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-2-methyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-benzoyl-2-methyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 5-Benzoyl-2-methyl-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09743076
• PubChem SID: 162099958
• PubChem CID: 42281599

CALCULATED PROPERTIES

• Acid pKa: 3.226606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13697737
• LogD (pH = 7.4): -1.0505267
• Log P: 2.3903291
• Molar Refractivity: 62.9509 cm^3
• Polarizability: 23.933584 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.027

Product Information

• Purity: 95+%