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Antibacterial agent 167

CAT: 0931-T85658-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T85658-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1940173-83-0
Target
Carbonic Anhydrase, Antibacterial
Related Pathways
Metabolism, Microbiology/Virology
Bioactivity
Compound 167 (Antibacterial agent 167), identified as an inhibitor of pathogenic bacterial carbonic anhydrases, effectively inhibits the growth of N. gonorrhea strains. The inhibition occurs at concentrations between 16 to 64 μg/mL [1].
Smiles
O=C(N1CCN(CC1)C2=CC=C(C(F)(F)F)C=C2)[S-].[Na+]
Molecular Formula
C12H12F3N2NaOS
Molecular Weight
312.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antibacterial agent 167
CAS Number1940173-83-0
PubChem CID155540088
IUPAC Namesodium 4-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioate
Molecular FormulaC12H12F3N2NaOS
Molecular Weight312.29
Topological Polar Surface Area24.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity327
SMILES
C1CN(CCN1C2=CC=C(C=C2)C(F)(F)F)C(=O)[S-].[Na+]
InChI
InChI=1S/C12H13F3N2OS.Na/c13-12(14,15)9-1-3-10(4-2-9)16-5-7-17(8-6-16)11(18)19;/h1-4H,5-8H2,(H,18,19);/q;+1/p-1
InChIKey
OPBYPLLCHQENHU-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Antibacterial agent 167
CAS: 1940173-83-0
CID: 155540088
Formula: C12H12F3N2NaOS
MW: 312.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.29
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass312.05201295
Monoisotopic Mass312.05201295
Topological Polar Surface Area24.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity327
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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