![CAS 1933562-00-5 [4,7-Bis(4-formylphenylethynyl)benzo[c][1,2,5]thiadiazole] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1933562-00-5.gif)
CAS RN: 1933562-00-5
[4,7-Bis(4-formylphenylethynyl)benzo[c][1,2,5]thiadiazole]
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1933562-00-5
- Purity/Analytical Methods: >99.0%
1933562-00-5 / 4-[2-[4-[2-(4-formylphenyl)ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzaldehyde
Basic Information
CAS
1933562-00-5
Multi CAS
No
Molecular Formula
C24H12N2O2S
Molecular Weight
392.400000
Exact Mass
392.061949
SMILES
C1=CC(=CC=C1C=O)C#CC2=CC=C(C3=NSN=C23)C#CC4=CC=C(C=C4)C=O
InChI
InChI=1S/C24H12N2O2S/c27-15-19-5-1-17(2-6-19)9-11-21-13-14-22(24-23(21)25-29-26-24)12-10-18-3-7-20(16-28)8-4-18/h1-8,13-16H
InChIKey
FUABZJFXIVNTSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
21
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
113.03
TPSA
59.92
LogP / Solubility
WLOGP
4.12
MLOGP
3.65
XLogP3
4.8
Consensus LogP
4.19
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19
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
3
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