ChemSpider 2D Image | Ethyl 4-{[(2-{(Z)-[3-(2-ethoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfanyl]acetyl}-1-piperazinecarboxylate | C22H27N5O8S2

Ethyl 4-{[(2-{(Z)-[3-(2-ethoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfanyl]acetyl}-1-piperazinecarboxylate

  • Molecular FormulaC22H27N5O8S2
  • Average mass553.609 Da
  • Monoisotopic mass553.130127 Da
  • ChemSpider ID3828715

  • Double-bond stereo - Double-bond stereo

More details:

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

3(2H)-Benzothiazoleacetic acid, 2-[[2-[[2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl]thio]acetyl]imino]-6-nitro-, ethyl ester, (2Z)- [ACD/Index Name]
4-{2-[(2-{(Z)-[3-(2-Éthoxy-2-oxoéthyl)-6-nitro-1,3-benzothiazol-2(3H)-ylidène]amino}-2-oxoéthyl)sulfanyl]acétyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[(2-{(Z)-[3-(2-ethoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfanyl]acetyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[(2-{(Z)-[3-(2-ethoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2(3H)-yliden]amino}-2-oxoethyl)sulfanyl]acetyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 729.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 394.9±35.7 °C
Index of Refraction: 1.665
Molar Refractivity: 138.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.37
ACD/KOC (pH 5.5): 400.62
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.37
ACD/KOC (pH 7.4): 400.62
Polar Surface Area: 205 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 63.6±7.0 dyne/cm
Molar Volume: 372.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement