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

• ChemBase ID: 121023
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(sc(n1)C)C(C)C)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)C(=O)O)C(C)C
• InChI: InChI=1S/C8H11NO2S/c1-4(2)7-6(8(10)11)9-5(3)12-7/h4H,1-3H3,(H,10,11)
• InChIKey: AJPHVIIYUJWTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215376
• PubChem CID: 15093944

CALCULATED PROPERTIES

• Acid pKa: 3.1223643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2871328
• LogD (pH = 7.4): -1.2986251
• Log P: 1.9602616
• Molar Refractivity: 46.6432 cm^3
• Polarizability: 17.731712 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true