5-(propan-2-yl)-2-(1H-pyrrol-1-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 120931
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc(sc1C(C)C)n1cccc1)C(=O)O
• Canonical SMILES: CC(c1sc(nc1C(=O)O)n1cccc1)C
• InChI: InChI=1S/C11H12N2O2S/c1-7(2)9-8(10(14)15)12-11(16-9)13-5-3-4-6-13/h3-7H,1-2H3,(H,14,15)
• InChIKey: GAQQZPDNPUZBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-2-(1H-pyrrol-1-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-2-(pyrrol-1-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 5-isopropyl-2-(1H-pyrrol-1-yl)thiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162215284
• PubChem CID: 56761495

CALCULATED PROPERTIES

• Acid pKa: 2.9971476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5925227
• LogD (pH = 7.4): -0.5242772
• Log P: 3.0838
• Molar Refractivity: 71.4282 cm^3
• Polarizability: 23.260187 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true