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

• ChemBase ID: 124865
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: c1(sc(nc1c1ccccc1)n1cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1c1ccccc1)n1cccc1
• InChI: InChI=1S/C14H10N2O2S/c17-13(18)12-11(10-6-2-1-3-7-10)15-14(19-12)16-8-4-5-9-16/h1-9H,(H,17,18)
• InChIKey: WQEHULRCSMHEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219218
• PubChem CID: 52228035

CALCULATED PROPERTIES

• Acid pKa: 3.2805028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3664545
• LogD (pH = 7.4): 0.027979461
• Log P: 3.5742
• Molar Refractivity: 82.2966 cm^3
• Polarizability: 28.716679 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true