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SARS-CoV-2 Mpro-IN-1

CAT: 0013-GTR19187781-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187781-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SARS-CoV-2 Mpro-IN-1 (16b-3) is an irreversible and selective inhibitor of the SARS-CoV-2 main protease, demonstrating potent activity with an IC50 of 116 nM. This compound is a valuable research tool for studying viral replication mechanisms in vitro and for the development of antiviral therapeutics.
CAS Number
2758359-91-8
Field of Research
Infectious Disease & Virology
Smiles
O=C1C=2C (SN1CC (NC3=CC=CC=C3) =O) =CC=CC2F
Molecular Formula
C15H11FN2O2S
Molecular Weight
302.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SARS-CoV-2 Mpro-IN-1
CAS Number2758359-91-8
PubChem CID163322245
IUPAC Name2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)-N-phenylacetamide
Molecular FormulaC15H11FN2O2S
Molecular Weight302.3
XLogP2.5
Topological Polar Surface Area74.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity414
SMILES
C1=CC=C(C=C1)NC(=O)CN2C(=O)C3=C(C=CC=C3S2)F
InChI
InChI=1S/C15H11FN2O2S/c16-11-7-4-8-12-14(11)15(20)18(21-12)9-13(19)17-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)
InChIKey
CVZJBSVIOIQXES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2 Mpro-IN-1
CAS: 2758359-91-8
CID: 163322245
Formula: C15H11FN2O2S
MW: 302.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.3
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass302.05252693
Monoisotopic Mass302.05252693
Topological Polar Surface Area74.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity414
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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