![CAS 23420-87-3 5-(Trifluoromethyl)benzo[d]thiazole-2(3H)-thione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23420-87-3.gif)
CAS RN: 23420-87-3
5-(Trifluoromethyl)benzo[d]thiazole-2(3H)-thione
- Product code: SSC-113198
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
23420-87-3 / 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione
Basic Information
CAS
23420-87-3
Multi CAS
No
Molecular Formula
C8H4F3NS2
Molecular Weight
235.300000
Exact Mass
234.973726
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC(=S)S2
InChI
InChI=1S/C8H4F3NS2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)
InChIKey
DJRUWESABPZMRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.01
TPSA
15.79
LogP / Solubility
WLOGP
3.98
MLOGP
3.5
XLogP3
3.3
Consensus LogP
3.59
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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