2-(4-phenyl-1,3-thiazol-2-yl)acetic acid

• ChemBase ID: 294872
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: OC(=O)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C11H9NO2S/c13-11(14)6-10-12-9(7-15-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
• InChIKey: OLQHHTZTEVMZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenyl-1,3-thiazol-2-yl)acetic acid
• IUPAC Traditional name: (4-phenyl-1,3-thiazol-2-yl)acetic acid
• Synonyms: 2-(4-Phenylthiazol-2-yl)acetic acid; (4-phenyl-1,3-thiazol-2-yl)acetic acid; (4-Phenyl-thiazol-2-yl)-acetic acid

Database IDs

• CAS Number: 38107-10-7
• MDL Number: MFCD05177043
• PubChem SID: 180680403
• PubChem CID: 3926109

CALCULATED PROPERTIES

• Acid pKa: 4.520894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6581718
• LogD (pH = 7.4): -0.112433665
• Log P: 2.6804075
• Molar Refractivity: 56.8154 cm^3
• Polarizability: 23.239664 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%