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Antibacterial agent 198

CAT: 0804-HY-160669Size: 1 EachDry Ice: NoHazardous: No
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Description
Antibacterial agent 198 (Compound 16) is an antibacterial agent against gram positive Staphylococcus aureus and strains of Entercoccus[1].
CAS Number
1649473-36-8
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antibacterial-agent-198.html
Solubility
10 mM in DMSO
Smiles
FC(F)(C1=CC=C(C=C1)OC2=CC=C(C3=NOC(C4=CC=C(N)C=C4)=N3)C=C2)F.Cl
Molecular Formula
C21H15ClF3N3O2
Molecular Weight
433.81
References & Citations
[1]Mobashery S, et al., Antibacterial compounds and methods of using same. Patent WO2009041972
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antibacterial agent 198
CAS Number1649473-36-8
PubChem CID118730431
IUPAC Name4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline;hydrochloride
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.8
Topological Polar Surface Area74.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity512
SMILES
C1=CC(=CC=C1C2=NC(=NO2)C3=CC=C(C=C3)OC4=CC=C(C=C4)C(F)(F)F)N.Cl
InChI
InChI=1S/C21H14F3N3O2.ClH/c22-21(23,24)15-5-11-18(12-6-15)28-17-9-3-13(4-10-17)19-26-20(29-27-19)14-1-7-16(25)8-2-14;/h1-12H,25H2;1H
InChIKey
BQPQCOCMAMWUDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antibacterial agent 198
CAS: 1649473-36-8
CID: 118730431
Formula: C21H15ClF3N3O2
MW: 433.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass433.0804889
Monoisotopic Mass433.0804889
Topological Polar Surface Area74.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity512
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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