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53068-43-2

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Basic Information
CAS No.: 53068-43-2
Name: 4-(Dimethylamino)benzaldehyde [3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothiazolidin-2-ylidene]hydrazone
Article Data: 1
Molecular Structure:
Molecular Structure of 53068-43-2 (4-(Dimethylamino)benzaldehyde [3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothiazolidin-2-ylidene]hydrazone)
Formula: C22H26N4O3S
Molecular Weight: 426.539
Synonyms: Benzaldehyde,4-(dimethylamino)-, [3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thiazolidinylidene]hydrazone(9CI);
Density: 1.2g/cm3
Boiling Point: 584.318 °C at 760 mmHg
Flash Point: 307.185 °C
PSA: 92.03000
LogP: 3.21570
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Specification

The Benzaldehyde,4-(dimethylamino)-,2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thiazolidinylidene]hydrazone, with CAS registry number 53068-43-2, has the systematic name of (2E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-{(2Z)-[4-(dimethylamino)benzylidene]hydrazinylidene}-1,3-thiazolidin-4-one. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C22H26N4O3S.

Physical properties of Benzaldehyde,4-(dimethylamino)-,2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thiazolidinylidene]hydrazone: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 648; (6)ACD/BCF (pH 7.4): 650; (7)ACD/KOC (pH 5.5): 3577; (8)ACD/KOC (pH 7.4): 3589; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 92.03 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 121.012 cm3; (15)Molar Volume: 353.288 cm3; (16)Polarizability: 47.973×10-24cm3; (17)Surface Tension: 44.135 dyne/cm; (18)Density: 1.207 g/cm3; (19)Flash Point: 307.185 °C; (20)Enthalpy of Vaporization: 87.315 kJ/mol; (21)Boiling Point: 584.318 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(C(=N\N=C/c1ccc(N(C)C)cc1)/SC2)CCc3ccc(OC)c(OC)c3
(2)InChI: InChI=1/C22H26N4O3S/c1-25(2)18-8-5-17(6-9-18)14-23-24-22-26(21(27)15-30-22)12-11-16-7-10-19(28-3)20(13-16)29-4/h5-10,13-14H,11-12,15H2,1-4H3/b23-14-,24-22+
(3)InChIKey: RWGPOLWAIOTBEA-VPMZCMPRBO
(4)Std. InChI: InChI=1S/C22H26N4O3S/c1-25(2)18-8-5-17(6-9-18)14-23-24-22-26(21(27)15-30-22)12-11-16-7-10-19(28-3)20(13-16)29-4/h5-10,13-14H,11-12,15H2,1-4H3/b23-14-,24-22+
(5)Std. InChIKey: RWGPOLWAIOTBEA-VPMZCMPRSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 800mg/kg (800mg/kg)   Research Communications in Chemical Pathology and Pharmacology. Vol. 18, Pg. 765, 1977.
mouse LD50 intraperitoneal 800mg/kg (800mg/kg)   Research Communications in Chemical Pathology and Pharmacology. Vol. 18, Pg. 765, 1977.