![CAS 1962931-71-0 3-Bromo-4-[2-fluoro-4-[[4-oxo-2-[[2-(pyridin-2-yl)ethyl]amino]-1,3-thiazol-5-(4H)ylidene]methyl]phenoxy]benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1962931-71-0.gif)
CAS RN: 1962931-71-0
3-Bromo-4-[2-fluoro-4-[[4-oxo-2-[[2-(pyridin-2-yl)ethyl]amino]-1,3-thiazol-5-(4H)ylidene]methyl]phenoxy]benzonitrile
Product Availability
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10 package records9 with current stock2 grade groups
- Product code: starshine_CAS1962931-71-0
- Purity/Analytical Methods: >99.0%
1962931-71-0 / 3-bromo-4-[2-fluoro-4-[(Z)-[4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzonitrile
Basic Information
CAS
1962931-71-0
Multi CAS
No
Molecular Formula
C24H16BrFN4O2S
Molecular Weight
523.400000
Exact Mass
522.016140
SMILES
C1=CC=NC(=C1)CCN=C2NC(=O)/C(=C/C3=CC(=C(C=C3)OC4=C(C=C(C=C4)C#N)Br)F)/S2
InChI
InChI=1S/C24H16BrFN4O2S/c25-18-11-16(14-27)5-6-20(18)32-21-7-4-15(12-19(21)26)13-22-23(31)30-24(33-22)29-10-8-17-3-1-2-9-28-17/h1-7,9,11-13H,8,10H2,(H,29,30,31)/b22-13-
InChIKey
ZFRHAMOJHTZHLT-XKZIYDEJSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
129.28
TPSA
87.37
LogP / Solubility
WLOGP
5.45
MLOGP
4.83
XLogP3
5.3
Consensus LogP
5.19
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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