CAS RN: 43023-31-0
5-Benzothiazolecarboxylicacid,2,3-dihydro-2-thioxo-(9CI)
- Product code: SSC-151325
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 | Shenzhen | Inquiry |
43023-31-0 / 2-sulfanylidene-3H-1,3-benzothiazole-5-carboxylic acid
Basic Information
CAS
43023-31-0
Multi CAS
No
Molecular Formula
C8H5NO2S2
Molecular Weight
211.300000
Exact Mass
210.976171
InChI
InChI=1S/C8H5NO2S2/c10-7(11)4-1-2-6-5(3-4)9-8(12)13-6/h1-3H,(H,9,12)(H,10,11)
InChIKey
NLPZRWDNWKLLCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.97
TPSA
53.09
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
1.9
Consensus LogP
2.3
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
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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