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Search term: XKOAFAIRGVAHRA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (5S)-1-Benzyl-3-(1,1-dioxido-1,2-benzothiazol-3-yl)-4-hydroxy-5-isopropyl-1,5-dihydro-2H-pyrrol-2-one | C21H20N2O4S

(5S)-1-Benzyl-3-(1,1-dioxido-1,2-benzothiazol-3-yl)-4-hydroxy-5-isopropyl-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC21H20N2O4S
  • Average mass396.460 Da
  • Monoisotopic mass396.114380 Da
  • ChemSpider ID23329100

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
(5S)-1-Benzyl-3-(1,1-dioxido-1,2-benzothiazol-3-yl)-4-hydroxy-5-isopropyl-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
(5S)-1-Benzyl-3-(1,1-dioxido-1,2-benzothiazol-3-yl)-4-hydroxy-5-isopropyl-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
(5S)-1-Benzyl-3-(1,1-dioxydo-1,2-benzothiazol-3-yl)-4-hydroxy-5-isopropyl-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-1,5-dihydro-4-hydroxy-5-(1-methylethyl)-1-(phenylmethyl)-, (5S)- [ACD/Index Name]
(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzothiazol-3-yl)-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one
(S)-1-Benzyl-3-(1,1-dioxo-1H-1λ6-benzo[d]isothiazol-3-yl)-4-hydroxy-5-isopropyl-1,5-dihydro-pyrrol-2-one
1,1-dioxoisothiazole analog., 3
3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1λ6,2-benzothiazole-1,1-dione
3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1λ⁶,2-benzothiazole-1,1-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 632.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.4±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 4.25
ACD/KOC (pH 5.5): 49.67
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 285.1±7.0 cm3

Click to predict properties on the Chemicalize site


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