2-(2-benzamido-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 115707
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: c1(NC(=O)c2ccccc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H10N2O3S/c15-10(16)6-9-7-18-12(13-9)14-11(17)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)(H,13,14,17)
• InChIKey: YUASLJXAXQANLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzamido-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-benzamido-1,3-thiazol-4-yl)acetic acid
• Synonyms: [2-(benzoylamino)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD00832130
• PubChem SID: 162100444
• PubChem CID: 677066

CALCULATED PROPERTIES

• Acid pKa: 3.5689735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50634944
• LogD (pH = 7.4): -0.92536396
• Log P: 2.431772
• Molar Refractivity: 67.2088 cm^3
• Polarizability: 25.000883 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.518
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%; 95+%