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

• ChemBase ID: 117368
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(sc(c(n1)C)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1sc(nc1C)n1cccc1
• InChI: InChI=1S/C9H8N2O2S/c1-6-7(8(12)13)14-9(10-6)11-4-2-3-5-11/h2-5H,1H3,(H,12,13)
• InChIKey: CSUNGMDSKKLZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986883
• PubChem SID: 162101978
• PubChem CID: 33679382

CALCULATED PROPERTIES

• Acid pKa: 3.1393085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.684505
• LogD (pH = 7.4): -1.9190137
• Log P: 1.6613
• Molar Refractivity: 62.1239 cm^3
• Polarizability: 19.610573 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.119

Product Information

• Purity: 95+%