4-methyl-2-(2-propylpyridin-4-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 122506
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(sc(nc1C)c1cc(ncc1)CCC)C(=O)O
• Canonical SMILES: CCCc1nccc(c1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2S/c1-3-4-10-7-9(5-6-14-10)12-15-8(2)11(18-12)13(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: XIOZHSMUUZJPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-propylpyridin-4-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(2-propylpyridin-4-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-propylpyridin-4-yl)thiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162216859
• PubChem CID: 16394972

CALCULATED PROPERTIES

• Acid pKa: 2.710556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29397273
• LogD (pH = 7.4): -0.81791526
• Log P: 1.5740291
• Molar Refractivity: 79.6623 cm^3
• Polarizability: 27.05583 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true