ChemSpider 2D Image | Ethyl 2-({[(2-{(E)-[6-nitro-3-(2-propyn-1-yl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate | C26H26N4O6S3

Ethyl 2-({[(2-{(E)-[6-nitro-3-(2-propyn-1-yl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

  • Molecular FormulaC26H26N4O6S3
  • Average mass586.703 Da
  • Monoisotopic mass586.101440 Da
  • ChemSpider ID3290290

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({2-[(2-{(E)-[6-Nitro-3-(2-propyn-1-yl)-1,3-benzothiazol-2(3H)-ylidène]amino}-2-oxoéthyl)sulfanyl]acétyl}amino)-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-[[2-[[2-[[(2E)-6-nitro-3-(2-propyn-1-yl)-2(3H)-benzothiazolylidene]amino]-2-oxoethyl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-({[(2-{(E)-[6-nitro-3-(2-propyn-1-yl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-({[(2-{(E)-[6-nitro-3-(2-propin-1-yl)-1,3-benzothiazol-2(3H)-yliden]amino}-2-oxoethyl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxylat [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 154.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6037.68
ACD/KOC (pH 5.5): 17698.59
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6037.65
ACD/KOC (pH 7.4): 17698.49
Polar Surface Area: 213 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 402.1±7.0 cm3

Click to predict properties on the Chemicalize site


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