ChemSpider 2D Image | 3-[(2E)-2-[(2E)-4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)-2-buten-1-ylidene]-1,3-benzoxazol-3(2H)-yl]-1-propanesulfonic acid | C26H33N3O6S2

3-[(2E)-2-[(2E)-4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)-2-buten-1-ylidene]-1,3-benzoxazol-3(2H)-yl]-1-propanesulfonic acid

  • Molecular FormulaC26H33N3O6S2
  • Average mass547.687 Da
  • Monoisotopic mass547.181091 Da
  • ChemSpider ID4643023

  • Double-bond stereo - Double-bond stereo

More details:

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

3(2H)-Benzoxazolepropanesulfonic acid, 2-[(2E)-4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-buten-1-ylidene]-, (2E)- [ACD/Index Name]
3-[(2E)-2-[(2E)-4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinyliden)-2-buten-1-yliden]-1,3-benzoxazol-3(2H)-yl]-1-propansulfonsäure [German] [ACD/IUPAC Name]
3-[(2E)-2-[(2E)-4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)-2-buten-1-ylidene]-1,3-benzoxazol-3(2H)-yl]-1-propanesulfonic acid [ACD/IUPAC Name]
Acide 3-[(2E)-2-[(2E)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotétrahydro-5(2H)-pyrimidinylidène)-2-butén-1-ylidène]-1,3-benzoxazol-3(2H)-yl]-1-propanesulfonique [French] [ACD/IUPAC Name]
130926-58-8 [RN]
3-(2-(4-(1,3-Dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene)benzo[d]oxazol-3(2H)-yl)propane-1-sulfonic acid
3(2H)-Benzoxazolepropanesulfonic acid, 2-[4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-butenylidene]-
3-[(2E)-2-[(2E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
5-[(3-Sulfopropyl-2(3H)-benzoxazolylidene)-2-butenylidene]-1,3-dibutyl-2-thio-barbituric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000804 [DBID]
AIDS-000804 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 145.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.76
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 398.0±5.0 cm3

Click to predict properties on the Chemicalize site


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