ChemSpider 2D Image | 2-({2-[(4-Methylphenyl)sulfanyl]ethyl}amino)-2-oxoethyl [(2R)-3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate | C22H21F3N2O4S2

2-({2-[(4-Methylphenyl)sulfanyl]ethyl}amino)-2-oxoethyl [(2R)-3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate

  • Molecular FormulaC22H21F3N2O4S2
  • Average mass498.538 Da
  • Monoisotopic mass498.089478 Da
  • ChemSpider ID62495622

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2R)-3-Oxo-6-(trifluorométhyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acétate de 2-({2-[(4-méthylphényl)sulfanyl]éthyl}amino)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-({2-[(4-Methylphenyl)sulfanyl]ethyl}amino)-2-oxoethyl [(2R)-3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate [ACD/IUPAC Name]
2-({2-[(4-Methylphenyl)sulfanyl]ethyl}amino)-2-oxoethyl-[(2R)-3-oxo-6-(trifluormethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetat [German] [ACD/IUPAC Name]
2H-1,4-Benzothiazine-2-acetic acid, 3,4-dihydro-3-oxo-6-(trifluoromethyl)-, 2-[[2-[(4-methylphenyl)thio]ethyl]amino]-2-oxoethyl ester, (2R)- [ACD/Index 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: 684.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1561.11
ACD/KOC (pH 5.5): 6721.36
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1561.03
ACD/KOC (pH 7.4): 6721.03
Polar Surface Area: 135 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 348.6±5.0 cm3

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