2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 17039
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(c(sc(n1)C)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C12H11NO2S/c1-8-13-12(9-5-3-2-4-6-9)10(16-8)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: KNTHNSIRLQYLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34272-66-7
• MDL Number: MFCD00807870
• PubChem SID: 160980346
• PubChem CID: 214800

CALCULATED PROPERTIES

• Acid pKa: 4.7628455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7441508
• LogD (pH = 7.4): -0.03158212
• Log P: 2.5583668
• Molar Refractivity: 61.563 cm^3
• Polarizability: 24.997864 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false