CAS RN: 1426138-42-2
FX1
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-053404
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1426138-42-2 / 3-[5-(5-chloro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
Basic Information
CAS
1426138-42-2
Multi CAS
No
Molecular Formula
C14H9ClN2O4S2
Molecular Weight
368.800000
Exact Mass
367.969227
SMILES
C1=CC2=NC(=O)C(=C2C=C1Cl)C3=C(N(C(=S)S3)CCC(=O)O)O
InChI
InChI=1S/C14H9ClN2O4S2/c15-6-1-2-8-7(5-6)10(12(20)16-8)11-13(21)17(14(22)23-11)4-3-9(18)19/h1-2,5,21H,3-4H2,(H,18,19)
InChIKey
JYBGCTWNOMSQJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
86.81
TPSA
91.89
LogP / Solubility
WLOGP
1.47
MLOGP
1.32
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92
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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