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

• ChemBase ID: 237710
• Molecular Formular: C18H15NO2S
• Molecular Mass: 309.3822
• Monoisotopic Mass: 309.08234973
• SMILES: n1c(c(sc1c1ccccc1)CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C18H15NO2S/c1-12-7-9-13(10-8-12)17-15(11-16(20)21)22-18(19-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21)
• InChIKey: SVHRHIAVTBGMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09711925
• PubChem SID: 164293620
• PubChem CID: 20992294

CALCULATED PROPERTIES

• Acid pKa: 5.067458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.404623
• LogD (pH = 7.4): 2.6655517
• Log P: 4.9734936
• Molar Refractivity: 97.2651 cm^3
• Polarizability: 35.30188 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%