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SARS-CoV-2 3CLpro-IN-3

CAT: 0931-T63679-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63679-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2505241-13-2
Target
SARS-CoV, Others, Antifungal, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
SARS-CoV-2 3CLpro-IN-3, a SARS-CoV-2 3CLpro inhibitor, demonstrates antiviral, antibacterial, and antifungal properties.
Smiles
C(SC(N=NC1=CC=CC=C1)=NNC2=CC=CC=C2)(=NNC3=CC=C(Br)C=C3)C(OCC)=O
Molecular Formula
C23H21BrN6O2S
Molecular Weight
525.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 168439263
CAS Number2505241-13-2
PubChem CID168439263
IUPAC Nameethyl (2Z)-2-[(E)-N'-anilino-N-phenyliminocarbamimidoyl]sulfanyl-2-[(4-bromophenyl)hydrazinylidene]acetate
Molecular FormulaC23H21BrN6O2S
Molecular Weight525.4
XLogP8.8
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity684
SMILES
CCOC(=O)/C(=N/NC1=CC=C(C=C1)Br)/S/C(=N/NC2=CC=CC=C2)/N=NC3=CC=CC=C3
InChI
InChI=1S/C23H21BrN6O2S/c1-2-32-22(31)21(28-25-20-15-13-17(24)14-16-20)33-23(29-26-18-9-5-3-6-10-18)30-27-19-11-7-4-8-12-19/h3-16,25-26H,2H2,1H3/b28-21-,29-23+,30-27?
InChIKey
RBXPXJMTLBBAOI-JIDGJZRHSA-N
Chemical Structure
2D Structure
2D structure of CID 168439263
CAS: 2505241-13-2
CID: 168439263
Formula: C23H21BrN6O2S
MW: 525.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.4
XLogP38.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass524.06301
Monoisotopic Mass524.06301
Topological Polar Surface Area125 Ų
Heavy Atom Count33
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5806347SARS-CoV-2 3CLpro-IN-3
HY-146998-01SARS-CoV-2 3CLpro-IN-2
HY-147805SARS-CoV-2 3CLpro-IN-4
HY-157966SARS-CoV-2 3CLpro-IN-23
HY-161919SARS-CoV-2 3CLpro-IN-25
HY-155186SARS-CoV-2 3CLpro-IN-19
HY-172906SARS-CoV-2 3CLpro-IN-32
HY-170357SARS-CoV-2 3CLpro-IN-28
HY-168564SARS-CoV-2 3CLpro-IN-27
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