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

• ChemBase ID: 123549
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: n1c(c(sc1n1cccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nc(sc1C)n1cccc1
• InChI: InChI=1S/C9H8N2O2S/c1-6-7(8(12)13)10-9(14-6)11-4-2-3-5-11/h2-5H,1H3,(H,12,13)
• InChIKey: FHRKBEQJSQJMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217902
• PubChem CID: 45491388

CALCULATED PROPERTIES

• Acid pKa: 3.0118032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1257635
• LogD (pH = 7.4): -1.2496514
• Log P: 2.357
• Molar Refractivity: 62.4326 cm^3
• Polarizability: 19.60718 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true