2-[5-oxo-1-phenyl-3-(propan-2-yl)-2-sulfanylideneimidazolidin-4-yl]acetic acid

• ChemBase ID: 122125
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: N1(C(=S)N(C(C1=O)CC(=O)O)C(C)C)c1ccccc1
• Canonical SMILES: OC(=O)CC1N(C(C)C)C(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C14H16N2O3S/c1-9(2)15-11(8-12(17)18)13(19)16(14(15)20)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,17,18)
• InChIKey: ZLWLMRRQSPAOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-oxo-1-phenyl-3-(propan-2-yl)-2-sulfanylideneimidazolidin-4-yl]acetic acid
• IUPAC Traditional name: (3-isopropyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid
• Synonyms: 2-(3-isopropyl-5-oxo-1-phenyl-2-thioxoimidazolidin-4-yl)acetic acid

Database IDs

• PubChem SID: 162216478
• PubChem CID: 16394803

CALCULATED PROPERTIES

• Acid pKa: 4.3968544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1108087
• LogD (pH = 7.4): -0.6451307
• Log P: 2.245295
• Molar Refractivity: 78.3047 cm^3
• Polarizability: 30.62667 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true