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

• ChemBase ID: 124950
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c1(c(nc(s1)n1cccc1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc(sc1C(=O)O)n1cccc1
• InChI: InChI=1S/C15H12N2O3S/c1-20-11-6-4-10(5-7-11)12-13(14(18)19)21-15(16-12)17-8-2-3-9-17/h2-9H,1H3,(H,18,19)
• InChIKey: GXGFCPDSXGONFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219303
• PubChem CID: 52228037

CALCULATED PROPERTIES

• Acid pKa: 3.28212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1153066
• LogD (pH = 7.4): -0.2242889
• Log P: 3.3215
• Molar Refractivity: 88.7598 cm^3
• Polarizability: 31.239252 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true