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

• ChemBase ID: 124465
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c1(sc(c(n1)C)C(=O)O)n1cncc1
• Canonical SMILES: OC(=O)c1sc(nc1C)n1cncc1
• InChI: InChI=1S/C8H7N3O2S/c1-5-6(7(12)13)14-8(10-5)11-3-2-9-4-11/h2-4H,1H3,(H,12,13)
• InChIKey: GJUVOGHFQDCUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218818
• PubChem CID: 51048808

CALCULATED PROPERTIES

• Acid pKa: 3.1313534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94835776
• LogD (pH = 7.4): -2.068933
• Log P: -0.891668
• Molar Refractivity: 60.3199 cm^3
• Polarizability: 18.78295 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true