ChemSpider 2D Image | [(2S)-5-Methyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid | C18H11F3N2O3S2

[(2S)-5-Methyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid

  • Molecular FormulaC18H11F3N2O3S2
  • Average mass424.417 Da
  • Monoisotopic mass424.016327 Da
  • ChemSpider ID57643253

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-5-Methyl-3-oxo-4-(4,5,7-trifluor-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]essigsäure [German] [ACD/IUPAC Name]
[(2S)-5-Methyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid [ACD/IUPAC Name]
2H-1,4-Benzothiazine-2-acetic acid, 3,4-dihydro-5-methyl-3-oxo-4-(4,5,7-trifluoro-2-benzothiazolyl)-, (2S)- [ACD/Index Name]
Acide [(2S)-5-méthyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 600.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.0±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 11.15
ACD/KOC (pH 5.5): 78.60
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.37
Polar Surface Area: 124 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 265.4±3.0 cm3

Click to predict properties on the Chemicalize site


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