2-[2-(2-iodobenzamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 259745
• Molecular Formular: C12H9IN2O3S
• Molecular Mass: 388.18093
• Monoisotopic Mass: 387.93786116
• SMILES: c1(NC(=O)c2c(I)cccc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccccc1I
• InChI: InChI=1S/C12H9IN2O3S/c13-9-4-2-1-3-8(9)11(18)15-12-14-7(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
• InChIKey: ZUHHMXMOGIHPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-iodobenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-iodobenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-{2-[(2-iodobenzene)amido]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09046260
• PubChem SID: 164315655
• PubChem CID: 16773893

CALCULATED PROPERTIES

• Acid pKa: 3.0630362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9555945
• LogD (pH = 7.4): -0.11393787
• Log P: 3.3607166
• Molar Refractivity: 80.5713 cm^3
• Polarizability: 30.331934 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95%