![CAS 1802242-43-8 4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluorobenzoic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1802242-43-8.gif)
CAS RN: 1802242-43-8
4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluorobenzoic acid methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250814 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1802242-43-8
- Purity/Analytical Methods: >99.0%
1802242-43-8 / methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
Basic Information
CAS
1802242-43-8
Multi CAS
No
Molecular Formula
C21H15F4N3O3S
Molecular Weight
465.400000
Exact Mass
465.077025
SMILES
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)OC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
InChI
InChI=1S/C21H15F4N3O3S/c1-20(2)18(30)27(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)28(20)13-6-7-14(16(22)9-13)17(29)31-3/h4-9H,1-3H3
InChIKey
VWVYBRIRKGNPFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
110.54
TPSA
73.64
LogP / Solubility
WLOGP
4.42
MLOGP
3.92
XLogP3
4.2
Consensus LogP
4.18
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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