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Antimicrobial agent-4

CAT: 0013-GTR19185882-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185882-01Size:25 mg
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Description
Antimicrobial agent-4 (compound 6a) demonstrates high antimicrobial potency against pathogenic microbes, with a binding affinity of 10.0 kcal/mol for the target enzyme. This small molecule is designed for research use in antimicrobial studies, including in vitro enzyme inhibition assays and investigations into microbial growth inhibition. It serves as a tool compound for exploring novel antibiotic mechanisms in biochemical and microbiological research.
CAS Number
2429922-67-6
Field of Research
Infectious Disease & Virology
Smiles
C (SC1=NC=2C (O1) =CC=C (Cl) C2) C=3C=4C (C (C#N) =C (N) OC4NN3) C5=C (C) C=CC=C5
Molecular Formula
C22H16ClN5O2S
Molecular Weight
449.91
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antimicrobial agent-4
CAS Number2429922-67-6
PubChem CID164517157
IUPAC Name6-amino-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-(2-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Molecular FormulaC22H16ClN5O2S
Molecular Weight449.9
XLogP5.1
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity759
SMILES
CC1=CC=CC=C1C2C(=C(OC3=NNC(=C23)CSC4=NC5=C(O4)C=CC(=C5)Cl)N)C#N
InChI
InChI=1S/C22H16ClN5O2S/c1-11-4-2-3-5-13(11)18-14(9-24)20(25)30-21-19(18)16(27-28-21)10-31-22-26-15-8-12(23)6-7-17(15)29-22/h2-8,18H,10,25H2,1H3,(H,27,28)
InChIKey
HCKKTNQBPCYYKG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antimicrobial agent-4
CAS: 2429922-67-6
CID: 164517157
Formula: C22H16ClN5O2S
MW: 449.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.9
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass449.0713236
Monoisotopic Mass449.0713236
Topological Polar Surface Area139 Ų
Heavy Atom Count31
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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