ChemSpider 2D Image | 5-[(3S)-1,2-Dithiolan-3-yl]-N-[2-(4-{[(5S)-4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl]methyl}phenoxy)ethyl]pentanimidic acid | C20H26N2O4S3

5-[(3S)-1,2-Dithiolan-3-yl]-N-[2-(4-{[(5S)-4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl]methyl}phenoxy)ethyl]pentanimidic acid

  • Molecular FormulaC20H26N2O4S3
  • Average mass454.626 Da
  • Monoisotopic mass454.105469 Da
  • ChemSpider ID57643635

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2-Dithiolane-3-pentanimidic acid, N-[2-[4-[[(5S)-2,5-dihydro-4-hydroxy-2-oxo-5-thiazolyl]methyl]phenoxy]ethyl]-, (3S)- [ACD/Index Name]
5-[(3S)-1,2-Dithiolan-3-yl]-N-[2-(4-{[(5S)-4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl]methyl}phenoxy)ethyl]pentanimidic acid [ACD/IUPAC Name]
5-[(3S)-1,2-Dithiolan-3-yl]-N-[2-(4-{[(5S)-4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl]methyl}phenoxy)ethyl]pentanimidsäure [German] [ACD/IUPAC Name]
Acide 5-[(3S)-1,2-dithiolan-3-yl]-N-[2-(4-{[(5S)-4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl]méthyl}phénoxy)éthyl]pentanimidique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 676.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.7±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 320.1±7.0 cm3

Click to predict properties on the Chemicalize site


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