2-(2-propylpyridin-4-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 122533
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(nc(sc1)c1cc(ncc1)CCC)C(=O)O
• Canonical SMILES: CCCc1nccc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C12H12N2O2S/c1-2-3-9-6-8(4-5-13-9)11-14-10(7-17-11)12(15)16/h4-7H,2-3H2,1H3,(H,15,16)
• InChIKey: DATHWVWCDMQCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-propylpyridin-4-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-propylpyridin-4-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2-propylpyridin-4-yl)thiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162216886
• PubChem CID: 16394996

CALCULATED PROPERTIES

• Acid pKa: 3.026821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4903772
• LogD (pH = 7.4): -0.682913
• Log P: 1.6769001
• Molar Refractivity: 74.9147 cm^3
• Polarizability: 25.297913 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true