![CAS 1581774-76-6 4,4′-(benzo[c][1,2,5]thiadiazole-4,7-diyl)dibenzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1581774-76-6.png)
CAS RN: 1581774-76-6
4,4′-(benzo[c][1,2,5]thiadiazole-4,7-diyl)dibenzoic acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250310 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20251020 | 100mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
| Batchno.20250706 | 1g | In stock | Shanghai, Tianjin | Inquiry |
| Batchno.20250625 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250306 | 5g | In stock | Shanghai | Inquiry |
- Product code: LINB887443
1581774-76-6 / 4-[4-(4-carboxyphenyl)-2,1,3-benzothiadiazol-7-yl]benzoic acid
Basic Information
CAS
1581774-76-6
Multi CAS
No
Molecular Formula
C20H12N2O4S
Molecular Weight
376.400000
Exact Mass
376.051778
SMILES
C1=CC(=CC=C1C2=CC=C(C3=NSN=C23)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C20H12N2O4S/c23-19(24)13-5-1-11(2-6-13)15-9-10-16(18-17(15)21-27-22-18)12-3-7-14(8-4-12)20(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKey
VGZMJLKGOXHSDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
102.21
TPSA
100.38
LogP / Solubility
WLOGP
4.42
MLOGP
3.91
XLogP3
4.1
Consensus LogP
4.14
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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