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Insecticidal agent 5

CAT: 0931-T208326-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T208326-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3021587-00-5
Target
Cholinesterase (ChE)
Related Pathways
Neuroscience
Bioactivity
Insecticidal agent 5 (compound 8) is an AChE-targeting insecticide with an LD50 of 27.65 ppm against the cotton leafworm Spodoptera littoralis.
Smiles
O=C(NC1=CC=C(C=C1)S(=O)(=O)N)C2=NNC(S2)C3=CC=C(Cl)C=C3
Molecular Formula
C15H13ClN4O3S2
Molecular Weight
396.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Insecticidal agent 5
CAS Number3021587-00-5
PubChem CID169450480
IUPAC Name2-(4-chlorophenyl)-N-(4-sulfamoylphenyl)-2,3-dihydro-1,3,4-thiadiazole-5-carboxamide
Molecular FormulaC15H13ClN4O3S2
Molecular Weight396.9
XLogP2.9
Topological Polar Surface Area147
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity621
SMILES
C1=CC(=CC=C1C2NN=C(S2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N)Cl
InChI
InChI=1S/C15H13ClN4O3S2/c16-10-3-1-9(2-4-10)14-19-20-15(24-14)13(21)18-11-5-7-12(8-6-11)25(17,22)23/h1-8,14,19H,(H,18,21)(H2,17,22,23)
InChIKey
FSDFLEOPFDFLEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Insecticidal agent 5
CAS: 3021587-00-5
CID: 169450480
Formula: C15H13ClN4O3S2
MW: 396.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.9
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass396.0117603
Monoisotopic Mass396.0117603
Topological Polar Surface Area147 Ų
Heavy Atom Count25
Formal Charge0
Complexity621
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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