2-[4-(4-bromophenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 231274
• Molecular Formular: C16H11BrN2O2S
• Molecular Mass: 375.23974
• Monoisotopic Mass: 373.9724606
• SMILES: n1c(sc(c1c1ccc(cc1)Br)CC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)Br)c1cccnc1
• InChI: InChI=1S/C16H11BrN2O2S/c17-12-5-3-10(4-6-12)15-13(8-14(20)21)22-16(19-15)11-2-1-7-18-9-11/h1-7,9H,8H2,(H,20,21)
• InChIKey: HAGYFDNSOBXZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-bromophenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-(4-bromophenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [4-(4-Bromo-phenyl)-2-pyridin-3-yl-thiazol-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD03980984
• PubChem SID: 164287184
• PubChem CID: 2363696

CALCULATED PROPERTIES

• Acid pKa: 3.5086234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5132115
• LogD (pH = 7.4): 0.87272453
• Log P: 3.3971634
• Molar Refractivity: 97.6898 cm^3
• Polarizability: 35.351345 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%