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105390-47-4

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Basic Information
CAS No.: 105390-47-4
Name: 5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione
Molecular Structure:
Molecular Structure of 105390-47-4 (5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione)
Formula: C19H20N2O3S
Molecular Weight: 356.44
Synonyms: 2,4-Thiazolidinedione,5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-, sodium salt (9CI);
Density: 1.26g/cm3
Boiling Point: 575.4 °C at 760 mmHg
Flash Point: 301.8 °C
PSA: 93.59000
LogP: 3.48840
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Specification

The 5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione, with CAS registry number 105390-47-4, has the systematic name of 5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione. Besides this, it is also called 2,4-thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-. And the chemical formula of this chemical is C19H20N2O3S.

Physical properties of 5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]-2,4-thiazolidinedione: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 43.12; (6)ACD/BCF (pH 7.4): 9.04; (7)ACD/KOC (pH 5.5): 404.11; (8)ACD/KOC (pH 7.4): 84.69; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 84.8 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 98.21 cm3; (15)Molar Volume: 282.7 cm3; (16)Polarizability: 38.93×10-24cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Enthalpy of Vaporization: 86.19 kJ/mol; (19)Vapour Pressure: 3.03E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)SC1Cc3ccc(OCCc2ncc(cc2)CC)cc3
(2)InChI: InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
(3)InChIKey: HYAFETHFCAUJAY-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
(5)Std. InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N