2-[4-cyclopropyl-2,5-dioxo-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid

• ChemBase ID: 241278
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: N1(C(=O)C(NC1=O)(C1CC1)c1sccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C1CC1)c1cccs1
• InChI: InChI=1S/C12H12N2O4S/c15-9(16)6-14-10(17)12(7-3-4-7,13-11(14)18)8-2-1-5-19-8/h1-2,5,7H,3-4,6H2,(H,13,18)(H,15,16)
• InChIKey: ZPORFYRJWJKXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-cyclopropyl-2,5-dioxo-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid
• IUPAC Traditional name: [4-cyclopropyl-2,5-dioxo-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid
• Synonyms: 2-[4-cyclopropyl-2,5-dioxo-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD16208422
• PubChem SID: 164297188
• PubChem CID: 54979924

CALCULATED PROPERTIES

• Acid pKa: 4.010966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5416759
• LogD (pH = 7.4): -2.1958144
• Log P: 0.95728487
• Molar Refractivity: 65.1819 cm^3
• Polarizability: 25.383732 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%