2-(2,5-dioxopyrrolidin-1-yl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 121307
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c1(nc(c(s1)CC(C)C)C(=O)O)N1C(=O)CCC1=O
• Canonical SMILES: CC(Cc1sc(nc1C(=O)O)N1C(=O)CCC1=O)C
• InChI: InChI=1S/C12H14N2O4S/c1-6(2)5-7-10(11(17)18)13-12(19-7)14-8(15)3-4-9(14)16/h6H,3-5H2,1-2H3,(H,17,18)
• InChIKey: LBLUHEDPONZDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxopyrrolidin-1-yl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dioxopyrrolidin-1-yl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2,5-dioxopyrrolidin-1-yl)-5-isobutylthiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162215660
• PubChem CID: 71308097

CALCULATED PROPERTIES

• Acid pKa: 2.9744918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38911933
• LogD (pH = 7.4): -1.3808873
• Log P: 2.0966563
• Molar Refractivity: 67.2515 cm^3
• Polarizability: 25.849577 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true