ChemSpider 2D Image | (6Z)-6-{4-[2-(4-sec-Butylphenoxy)ethoxy]benzylidene}-5-imino-2-(phenoxymethyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | C31H30N4O4S

(6Z)-6-{4-[2-(4-sec-Butylphenoxy)ethoxy]benzylidene}-5-imino-2-(phenoxymethyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

  • Molecular FormulaC31H30N4O4S
  • Average mass554.659 Da
  • Monoisotopic mass554.198792 Da
  • ChemSpider ID21863867

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6-{4-[2-(4-sec-Butylphenoxy)ethoxy]benzyliden}-5-imino-2-(phenoxymethyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-on [German] [ACD/IUPAC Name]
(6Z)-6-{4-[2-(4-sec-Butylphenoxy)ethoxy]benzylidene}-5-imino-2-(phenoxymethyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one [ACD/IUPAC Name]
(6Z)-6-{4-[2-(4-sec-Butylphénoxy)éthoxy]benzylidène}-5-imino-2-(phénoxyméthyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one [French] [ACD/IUPAC Name]
7H-1,3,4-Thiadiazolo[3,2-a]pyrimidin-7-one, 5,6-dihydro-5-imino-6-[[4-[2-[4-(1-methylpropyl)phenoxy]ethoxy]phenyl]methylene]-2-(phenoxymethyl)-, (6Z)- [ACD/Index Name]
(6Z)-5-imino-2-(phenoxymethyl)-6-[(4-{2-[4-(sec-butyl)phenoxy]ethoxy}phenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
(6Z)-6-(4-{2-[4-(butan-2-yl)phenoxy]ethoxy}benzylidene)-5-imino-2-(phenoxymethyl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
(6Z)-6-[(4-{2-[4-(butan-2-yl)phenoxy]ethoxy}phenyl)methylidene]-5-imino-2-(phenoxymethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
6-{4-[2-(4-sec-Butyl-phenoxy)-ethoxy]-benzylidene}-5-imino-2-phenoxymethyl-5,6-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.9±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 157.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14944.09
ACD/KOC (pH 5.5): 33858.88
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14944.09
ACD/KOC (pH 7.4): 33858.88
Polar Surface Area: 122 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 434.8±7.0 cm3

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