CAS RN: 136272-75-8
Thiazolidinone-Derivatives-1
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260106 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS136272-75-8
- Purity/Analytical Methods: >99.0%
136272-75-8 / 2-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzonitrile
Basic Information
CAS
136272-75-8
Multi CAS
No
Molecular Formula
C11H10N2OS
Molecular Weight
218.280000
Exact Mass
218.051384
SMILES
C1CSC(=O)N1CC2=CC=CC=C2C#N
InChI
InChI=1S/C11H10N2OS/c12-7-9-3-1-2-4-10(9)8-13-5-6-15-11(13)14/h1-4H,5-6,8H2
InChIKey
ALOUVMZNWQQAEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.42
TPSA
44.1
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
1.7
Consensus LogP
1.96
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
