ChemSpider 2D Image | Ethyl 4-{[(2-{(Z)-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfonyl]acetyl}-1-piperazinecarboxylate | C21H27N5O9S2

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

  • Molecular FormulaC21H27N5O9S2
  • Average mass557.597 Da
  • Monoisotopic mass557.125000 Da
  • ChemSpider ID3355138

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[[2-[[(2Z)-3-(2-methoxyethyl)-6-nitro-2(3H)-benzothiazolylidene]amino]-2-oxoethyl]sulfonyl]acetyl]-, ethyl ester [ACD/Index Name]
4-{2-[(2-{(Z)-[3-(2-Méthoxyéthyl)-6-nitro-1,3-benzothiazol-2(3H)-ylidène]amino}-2-oxoéthyl)sulfonyl]acétyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[(2-{(Z)-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfonyl]acetyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[(2-{(Z)-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2(3H)-yliden]amino}-2-oxoethyl)sulfonyl]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: 797.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 436.3±35.7 °C
Index of Refraction: 1.661
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 86.50
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.57
ACD/KOC (pH 7.4): 86.50
Polar Surface Area: 205 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 364.9±7.0 cm3

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