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Z-CITCO

CAT: 0804-HY-155295-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-155295-01Size:1 mg
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Description
Z-CITCO is the cis isomer of CITCO. Z-CITCO is an agonist of constitutive androstane receptor (CAR) with an EC50 value of 3.9 µM[1].
CAS Number
2583138-04-7
UNSPSC
12352005
Target
Constitutive Androstane Receptor; Drug Isomer
Type
Reference compound
Related Pathways
Others; Vitamin D Related/Nuclear Receptor
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/z-citco.html
Smiles
ClC(C=C1CO/N=C\C2=C(C3=CC=C(C=C3)Cl)N=C4N2C=CS4)=C(C=C1)Cl
Molecular Formula
C19H12Cl3N3OS
Molecular Weight
436.74
References & Citations
[1]Diethelm-Varela B, et al. Stereoisomerization of human constitutive androstane receptor agonist CITCO[J]. Tetrahedron, 2021, 79: 131886.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime

1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine is a member of imidazoles.

CAS Number2583138-04-7
PubChem CID9600409
IUPAC Name(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
Molecular FormulaC19H12Cl3N3OS
Molecular Weight436.7
XLogP7.3
Topological Polar Surface Area67.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity520
SMILES
C1=CC(=CC=C1C2=C(N3C=CSC3=N2)/C=N/OCC4=CC(=C(C=C4)Cl)Cl)Cl
InChI
InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
InChIKey
ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Chemical Structure
2D Structure
2D structure of 6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
CAS: 2583138-04-7
CID: 9600409
Formula: C19H12Cl3N3OS
MW: 436.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.7
XLogP37.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass434.976666
Monoisotopic Mass434.976666
Topological Polar Surface Area67.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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