CAS RN: 40533-25-3
7-Nitro-5-(trifluoromethyl)-2-Benzothiazolecarboxamide 3-oxide
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250802 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS40533-25-3
- Purity/Analytical Methods: >99.0%
40533-25-3 / 7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carboxamide
Basic Information
CAS
40533-25-3
Multi CAS
Yes
Molecular Formula
C9F3H4N3O4S
Molecular Weight
307.210000
Exact Mass
306.987461
InChI
InChI=1S/C9H4F3N3O4S/c10-9(11,12)3-1-4-6(5(2-3)15(18)19)20-8(7(13)16)14(4)17/h1-2H,(H2,13,16)
InChIKey
FHFLXKUKCSDMLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.96
TPSA
113.17
LogP / Solubility
WLOGP
1.56
MLOGP
1.39
XLogP3
2.5
Consensus LogP
1.82
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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