ChemSpider 2D Image | 1-(4,5-Dimethoxy-2-nitrophenyl)ethyl (2E)-2-(6-oxo-1,3-benzothiazol-2(6H)-ylidene)-1,3-thiazolidine-4-carboxylate | C21H19N3O7S2

1-(4,5-Dimethoxy-2-nitrophenyl)ethyl (2E)-2-(6-oxo-1,3-benzothiazol-2(6H)-ylidene)-1,3-thiazolidine-4-carboxylate

  • Molecular FormulaC21H19N3O7S2
  • Average mass489.522 Da
  • Monoisotopic mass489.066437 Da
  • ChemSpider ID29786153

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(6-Oxo-1,3-benzothiazol-2(6H)-ylidène)-1,3-thiazolidine-4-carboxylate de 1-(4,5-diméthoxy-2-nitrophényl)éthyle [French] [ACD/IUPAC Name]
1-(4,5-Dimethoxy-2-nitrophenyl)ethyl (2E)-2-(6-oxo-1,3-benzothiazol-2(6H)-ylidene)-1,3-thiazolidine-4-carboxylate [ACD/IUPAC Name]
1-(4,5-Dimethoxy-2-nitrophenyl)ethyl-(2E)-2-(6-oxo-1,3-benzothiazol-2(6H)-yliden)-1,3-thiazolidin-4-carboxylat [German] [ACD/IUPAC Name]
4-Thiazolidinecarboxylic acid, 2-(6-oxo-2(6H)-benzothiazolylidene)-, 1-(4,5-dimethoxy-2-nitrophenyl)ethyl ester, (2E)- [ACD/Index Name]
154140-55-3 [RN]
223920-67-0 [RN]
DL-LUCIFERIN (FIREFLY) 1-(4,5-DIMETHOXY-2-NITROPHENYL)ETHYL ESTER

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

Density: 1.6±0.1 g/cm3
Boiling Point: 649.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.4±31.5 °C
Index of Refraction: 1.711
Molar Refractivity: 121.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 28.79
ACD/KOC (pH 5.5): 267.60
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.70
ACD/KOC (pH 7.4): 936.02
Polar Surface Area: 183 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 311.5±7.0 cm3

Click to predict properties on the Chemicalize site


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