CAS RN: 1379363-96-8
5-(Ethoxycarbonyl)-1,2,3-thiadiazole-4-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250513 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS1379363-96-8
- Purity/Analytical Methods: >99.0%
1379363-96-8 / 5-ethoxycarbonylthiadiazole-4-carboxylic acid
Basic Information
CAS
1379363-96-8
Multi CAS
No
Molecular Formula
C6H6N2O4S
Molecular Weight
202.190000
Exact Mass
202.004828
SMILES
CCOC(=O)C1=C(N=NS1)C(=O)O
InChI
InChI=1S/C6H6N2O4S/c1-2-12-6(11)4-3(5(9)10)7-8-13-4/h2H2,1H3,(H,9,10)
InChIKey
OFAFDTVPBOVTFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
42.82
TPSA
89.38
LogP / Solubility
WLOGP
0.41
MLOGP
0.36
XLogP3
0.9
Consensus LogP
0.56
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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