![CAS 89604-91-1 (Z)-S-Benzo[d]thiazol-2-yl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)ethanethioate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/z857026.gif)
CAS RN: 89604-91-1
(Z)-S-Benzo[d]thiazol-2-yl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)ethanethioate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251112 | 250g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINZ857026
89604-91-1 / S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoethanethioate
Basic Information
CAS
89604-91-1
Multi CAS
Yes
Molecular Formula
C12H9N5O2S3
Molecular Weight
351.400000
Exact Mass
350.991838
InChI
InChI=1S/C12H9N5O2S3/c1-19-16-8(9-15-11(13)22-17-9)10(18)21-12-14-6-4-2-3-5-7(6)20-12/h2-5H,1H3,(H2,13,15,17)/b16-8-
InChIKey
XJESSAAEFWMELV-PXNMLYILSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
1
Molar refractivity
88.35
TPSA
103.35
LogP / Solubility
WLOGP
2.4
MLOGP
2.13
XLogP3
3.9
Consensus LogP
2.81
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16
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
2.5
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