2-benzamido-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115727
• Molecular Formular: C11H8N2O3S
• Molecular Mass: 248.25782
• Monoisotopic Mass: 248.02556313
• SMILES: c1(nc(NC(=O)c2ccccc2)sc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H8N2O3S/c14-9(7-4-2-1-3-5-7)13-11-12-8(6-17-11)10(15)16/h1-6H,(H,15,16)(H,12,13,14)
• InChIKey: SJAQWRGQJLGZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzamido-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-benzamido-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(benzoylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11564865
• PubChem SID: 162101409
• PubChem CID: 1497784

CALCULATED PROPERTIES

• Acid pKa: 3.1606472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13739376
• LogD (pH = 7.4): -1.0035444
• Log P: 2.4516068
• Molar Refractivity: 63.1574 cm^3
• Polarizability: 23.172636 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.43

Product Information

• Purity: 95+%