![CAS 1335150-09-8 Propanedinitrile, 2-[[7-[5-[bis(4-Methylphenyl)aMino]-2-thienyl]-2,1,3-benzothiadiazol-4-yl]Methylene]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1335150-09-8.gif)
CAS RN: 1335150-09-8
Propanedinitrile, 2-[[7-[5-[bis(4-Methylphenyl)aMino]-2-thienyl]-2,1,3-benzothiadiazol-4-yl]Methylene]-
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.20250808 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1335150-09-8
- Purity/Analytical Methods: >99.0%
1335150-09-8 / 2-[[4-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
Basic Information
CAS
1335150-09-8
Multi CAS
No
Molecular Formula
C28H19N5S2
Molecular Weight
489.600000
Exact Mass
489.108188
SMILES
CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC=C(S3)C4=CC=C(C5=NSN=C45)C=C(C#N)C#N
InChI
InChI=1S/C28H19N5S2/c1-18-3-8-22(9-4-18)33(23-10-5-19(2)6-11-23)26-14-13-25(34-26)24-12-7-21(15-20(16-29)17-30)27-28(24)32-35-31-27/h3-15H,1-2H3
InChIKey
BCJCBXQJAANTJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
26
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
144.09
TPSA
76.6
LogP / Solubility
WLOGP
7.94
MLOGP
7.02
XLogP3
7.5
Consensus LogP
7.49
Log S (ESOL)
-8.1
Class (ESOL)
Insoluble
Log S (Ali)
-9.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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