![CAS 1352921-50-6 4,7-Bis-(5-bromo-thiophen-2-yl)-5-fluoro-benzo[1,2,5]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1352921-50-6.gif)
CAS RN: 1352921-50-6
4,7-Bis-(5-bromo-thiophen-2-yl)-5-fluoro-benzo[1,2,5]thiadiazole
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1352921-50-6
- Purity/Analytical Methods: >99.0%
1352921-50-6 / 4,7-bis(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
Basic Information
CAS
1352921-50-6
Multi CAS
No
Molecular Formula
C14H5Br2FN2S3
Molecular Weight
476.200000
Exact Mass
475.794520
SMILES
C1=C(SC(=C1)Br)C2=CC(=C(C3=NSN=C23)C4=CC=C(S4)Br)F
InChI
InChI=1S/C14H5Br2FN2S3/c15-10-3-1-8(20-10)6-5-7(17)12(9-2-4-11(16)21-9)14-13(6)18-22-19-14/h1-5H
InChIKey
NRHPNDCWHKYKEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
19
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
99.4
TPSA
25.78
LogP / Solubility
WLOGP
6.81
MLOGP
6.03
XLogP3
6.6
Consensus LogP
6.48
Log S (ESOL)
-7.59
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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