2-[(2,4-dimethylphenyl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115967
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(nc(sc1)Nc1c(cc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C12H12N2O2S/c1-7-3-4-9(8(2)5-7)13-12-14-10(6-17-12)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: HCHLNIKHGFQXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dimethylphenyl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(2,4-dimethylphenyl)amino]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(2,4-dimethylphenyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11908693
• PubChem SID: 162100742
• PubChem CID: 51664177

CALCULATED PROPERTIES

• Acid pKa: 3.9253066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2416747
• LogD (pH = 7.4): 0.62427825
• Log P: 3.8264904
• Molar Refractivity: 66.1925 cm^3
• Polarizability: 24.742723 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.49

Product Information

• Purity: 95%