ChemSpider 2D Image | (2E,5E)-5-Benzyl-6-chloro-2-methyl-N-{(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-2-butanyl}-2,5-hexadienamide | C26H32ClN3O2S

(2E,5E)-5-Benzyl-6-chloro-2-methyl-N-{(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-2-butanyl}-2,5-hexadienamide

  • Molecular FormulaC26H32ClN3O2S
  • Average mass486.069 Da
  • Monoisotopic mass485.190369 Da
  • ChemSpider ID35516725

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E,5E)-5-Benzyl-6-chlor-2-methyl-N-{(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-2-butanyl}-2,5-hexadienamid [German] [ACD/IUPAC Name]
(2E,5E)-5-Benzyl-6-chloro-2-methyl-N-{(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-2-butanyl}-2,5-hexadienamide [ACD/IUPAC Name]
(2E,5E)-5-Benzyl-6-chloro-2-méthyl-N-{(2S)-3-méthyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-2-butanyl}-2,5-hexadiénamide [French] [ACD/IUPAC Name]
2,5-Hexadienamide, 6-chloro-2-methyl-N-[(1S)-2-methyl-1-[[(2S)-2-(2-thiazolyl)-1-pyrrolidinyl]carbonyl]propyl]-5-(phenylmethyl)-, (2E,5E)- [ACD/Index Name]
smenothiazole A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 709.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.8±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 135.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4865.42
ACD/KOC (pH 5.5): 15154.33
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4876.98
ACD/KOC (pH 7.4): 15190.33
Polar Surface Area: 91 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 405.1±3.0 cm3

Click to predict properties on the Chemicalize site


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