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

• ChemBase ID: 120930
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc(sc1CC(C)C)n1cccc1)C(=O)O
• Canonical SMILES: CC(Cc1sc(nc1C(=O)O)n1cccc1)C
• InChI: InChI=1S/C12H14N2O2S/c1-8(2)7-9-10(11(15)16)13-12(17-9)14-5-3-4-6-14/h3-6,8H,7H2,1-2H3,(H,15,16)
• InChIKey: KULUYDDDKNNJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215283
• PubChem CID: 56761599

CALCULATED PROPERTIES

• Acid pKa: 3.0014555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9915627
• LogD (pH = 7.4): -0.12752114
• Log P: 3.4801
• Molar Refractivity: 76.1062 cm^3
• Polarizability: 25.09032 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true