2-[2-(2-hydroxy-5-methylbenzamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 257918
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: c1(NC(=O)c2c(ccc(c2)C)O)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C13H12N2O4S/c1-7-2-3-10(16)9(4-7)12(19)15-13-14-8(6-20-13)5-11(17)18/h2-4,6,16H,5H2,1H3,(H,17,18)(H,14,15,19)
• InChIKey: KTOGAUDYZFTWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxy-5-methylbenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-hydroxy-5-methylbenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(2-hydroxy-5-methylbenzoyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09813671
• PubChem SID: 164313828
• PubChem CID: 20113280

CALCULATED PROPERTIES

• Acid pKa: 3.372468
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.52676004
• LogD (pH = 7.4): -0.8313204
• Log P: 2.641628
• Molar Refractivity: 74.2309 cm^3
• Polarizability: 27.416039 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%