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

• ChemBase ID: 231413
• Molecular Formular: C18H15NO2S
• Molecular Mass: 309.3822
• Monoisotopic Mass: 309.08234973
• SMILES: c1(nc(sc1c1ccc(cc1)C)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nc(sc1c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C18H15NO2S/c1-12-7-9-13(10-8-12)17-15(11-16(20)21)19-18(22-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21)
• InChIKey: HCQYKZYXBSVPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03968043
• PubChem SID: 164287323
• PubChem CID: 4352459

CALCULATED PROPERTIES

• Acid pKa: 5.016729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2302938
• LogD (pH = 7.4): 2.4815824
• Log P: 4.8377604
• Molar Refractivity: 97.2651 cm^3
• Polarizability: 35.306503 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 4.153

Product Information

• Purity: 95%