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Antifungal agent 16

CAT: 0804-HY-132925Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 16 displays considerable antibacterial activity and superior antifungal activity with reference to ciprofloxacin and fluconazole, respectively.
CAS Number
2762034-41-1
UNSPSC
12352005
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antifungal-agent-16.html
Solubility
10 mM in DMSO
Smiles
C1(C2=CC=CC=C2OCCN3N=NC(COC4=C5N=CC=CC5=CC=C4)=C3)=NC6=CC=CC=C6S1
Molecular Formula
C27H21N5O2S
Molecular Weight
479.55
References & Citations
[1]Nehra N, et al. 1,2,3-Triazoles of 8-Hydroxyquinoline and HBT: Synthesis and Studies (DNA Binding, Antimicrobial, Molecular Docking, ADME, and DFT) . ACS Omega. 2021 Oct 6;6 (41) :27089-27100.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antifungal agent 16
CAS Number2762034-41-1
PubChem CID162640930
IUPAC Name2-[2-[2-[4-(quinolin-8-yloxymethyl)triazol-1-yl]ethoxy]phenyl]-1,3-benzothiazole
Molecular FormulaC27H21N5O2S
Molecular Weight479.6
XLogP5.2
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity673
SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)OCCN4C=C(N=N4)COC5=CC=CC6=C5N=CC=C6
InChI
InChI=1S/C27H21N5O2S/c1-3-11-23(21(9-1)27-29-22-10-2-4-13-25(22)35-27)33-16-15-32-17-20(30-31-32)18-34-24-12-5-7-19-8-6-14-28-26(19)24/h1-14,17H,15-16,18H2
InChIKey
XRBOROCURGRULE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 16
CAS: 2762034-41-1
CID: 162640930
Formula: C27H21N5O2S
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass479.14159610
Monoisotopic Mass479.14159610
Topological Polar Surface Area103 Ų
Heavy Atom Count35
Formal Charge0
Complexity673
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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