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

• ChemBase ID: 124527
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(sc(c(n1)CCC)C(=O)O)n1cccc1
• Canonical SMILES: CCCc1nc(sc1C(=O)O)n1cccc1
• InChI: InChI=1S/C11H12N2O2S/c1-2-5-8-9(10(14)15)16-11(12-8)13-6-3-4-7-13/h3-4,6-7H,2,5H2,1H3,(H,14,15)
• InChIKey: GNZDWHQVBLNDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218880
• PubChem CID: 46261015

CALCULATED PROPERTIES

• Acid pKa: 3.1321874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33373377
• LogD (pH = 7.4): -0.89587075
• Log P: 2.6858
• Molar Refractivity: 71.3518 cm^3
• Polarizability: 23.263493 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true