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

• ChemBase ID: 231049
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: n1c(sc(c1c1ccc(cc1)C)CC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)C)c1cccnc1
• InChI: InChI=1S/C17H14N2O2S/c1-11-4-6-12(7-5-11)16-14(9-15(20)21)22-17(19-16)13-3-2-8-18-10-13/h2-8,10H,9H2,1H3,(H,20,21)
• InChIKey: HPGOPLQHCDPWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-(4-methylphenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: (2-Pyridin-3-yl-5-p-tolyl-thiazol-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD03988003
• PubChem SID: 164286959
• PubChem CID: 1955694

CALCULATED PROPERTIES

• Acid pKa: 4.895656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9209485
• LogD (pH = 7.4): 1.168441
• Log P: 3.4008834
• Molar Refractivity: 95.1082 cm^3
• Polarizability: 34.392155 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%