1-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 544866
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3nccs3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C17H16N4O3S/c22-14-10-21(17(24)19-14)12-5-3-11(4-6-12)16(23)20-8-1-2-13(20)15-18-7-9-25-15/h3-7,9,13H,1-2,8,10H2,(H,19,22,24)
• InChIKey: FNFQLTIWXUHCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8033106
• LogD (pH = 7.4): 0.7943945
• Log P: 0.80359256
• Molar Refractivity: 91.0265 cm^3
• Polarizability: 34.469574 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: -2.86
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3