ChemSpider 2D Image | (S)-oxathiapiprolin | C24H22F5N5O2S

(S)-oxathiapiprolin

  • Molecular FormulaC24H22F5N5O2S
  • Average mass539.521 Da
  • Monoisotopic mass539.141418 Da
  • ChemSpider ID34448730

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-oxathiapiprolin
1-(4-{4-[(5S)-5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}-1-piperidinyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone [ACD/IUPAC Name]
1-(4-{4-[(5S)-5-(2,6-Difluorophényl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}-1-pipéridinyl)-2-[5-méthyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]éthanone [French] [ACD/IUPAC Name]
1-(4-{4-[(5S)-5-(2,6-Difluorphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}-1-piperidinyl)-2-[5-methyl-3-(trifluormethyl)-1H-pyrazol-1-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-[4-[(5S)-5-(2,6-difluorophenyl)-4,5-dihydro-3-isoxazolyl]-2-thiazolyl]-1-piperidinyl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
1-(4-{4-[(5S)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone
  • Miscellaneous

    • Chemical Class:

      A 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1<element>H</element>-pyrazol-1-yl]ethanone that has <stereo>S</stereo> configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. ChEBI CHEBI:83270
      A 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has S configuration at position 5 of the 4 ,5-dihydro-1,2-oxazole ring. ChEBI CHEBI:83270

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

Density: 1.5±0.1 g/cm3
Boiling Point: 613.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.1±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 127.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 322.77
ACD/KOC (pH 5.5): 2175.03
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 322.77
ACD/KOC (pH 7.4): 2175.07
Polar Surface Area: 101 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 348.8±7.0 cm3

Click to predict properties on the Chemicalize site


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