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Antileishmanial agent-23

CAT: 0931-T79390-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79390-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
745033-86-7
Target
Parasite
Related Pathways
Microbiology/Virology
Bioactivity
Antileishmanial agent-23 (compound G1/9), a potent and selective trypanothione reductase (TR) inhibitor, exhibits an IC50 of 2.24 ± 0.52 μM and effectively inhibits the growth of Leishmania, Trypanosoma cruzi, and Trypanosoma brucei [1].
Smiles
S(CC1SC(=NC1)C2=CC=C(OC)C=C2)C=3OC(C=4C=C5C(=CC4)OCO5)=NN3
Molecular Formula
C20H17N3O4S2
Molecular Weight
427.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(1,3-Benzodioxol-5-yl)-5-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[[2-(4-methoxyphenyl)-4,5-dihydrothiazol-5-yl]methylthio]-1,3,4-oxadiazole is a member of benzodioxoles.

CAS Number745033-86-7
PubChem CID2999476
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
Molecular FormulaC20H17N3O4S2
Molecular Weight427.5
XLogP3.9
Topological Polar Surface Area130
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity590
SMILES
COC1=CC=C(C=C1)C2=NCC(S2)CSC3=NN=C(O3)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H17N3O4S2/c1-24-14-5-2-12(3-6-14)19-21-9-15(29-19)10-28-20-23-22-18(27-20)13-4-7-16-17(8-13)26-11-25-16/h2-8,15H,9-11H2,1H3
InChIKey
VMUIILLRSVYCCU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(1,3-Benzodioxol-5-yl)-5-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CAS: 745033-86-7
CID: 2999476
Formula: C20H17N3O4S2
MW: 427.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.5
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass427.06604838
Monoisotopic Mass427.06604838
Topological Polar Surface Area130 Ų
Heavy Atom Count29
Formal Charge0
Complexity590
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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