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

• ChemBase ID: 121177
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1(sc(nc1C)OC(C)C)C(=O)O
• Canonical SMILES: CC(Oc1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C8H11NO3S/c1-4(2)12-8-9-5(3)6(13-8)7(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: DGFJLZVNVMIESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215530
• PubChem CID: 60180294

CALCULATED PROPERTIES

• Acid pKa: 3.0731208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54213154
• LogD (pH = 7.4): -1.6118524
• Log P: 1.8533928
• Molar Refractivity: 48.0021 cm^3
• Polarizability: 18.559809 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true