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

• ChemBase ID: 120994
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(nc(s1)C)C(C)C)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)C(=O)O)C(C)C
• InChI: InChI=1S/C8H11NO2S/c1-4(2)6-7(8(10)11)12-5(3)9-6/h4H,1-3H3,(H,10,11)
• InChIKey: ARAQGFFKOMFFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215347
• PubChem CID: 14653142

CALCULATED PROPERTIES

• Acid pKa: 3.1086247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4707046
• LogD (pH = 7.4): -1.5444927
• Log P: 1.8083231
• Molar Refractivity: 46.5403 cm^3
• Polarizability: 17.73144 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true