![CAS 1627605-35-9 5,5′-(benzo[c][1,2,5]thiadiazole-4,7-diyl)diisophthalic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1627605-35-9.png)
CAS RN: 1627605-35-9
5,5′-(benzo[c][1,2,5]thiadiazole-4,7-diyl)diisophthalic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINB887173
1627605-35-9 / 5-[4-(3,5-dicarboxyphenyl)-2,1,3-benzothiadiazol-7-yl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1627605-35-9
Multi CAS
No
Molecular Formula
C22H12N2O8S
Molecular Weight
464.400000
Exact Mass
464.031437
SMILES
C1=C(C2=NSN=C2C(=C1)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C22H12N2O8S/c25-19(26)11-3-9(4-12(7-11)20(27)28)15-1-2-16(18-17(15)23-33-24-18)10-5-13(21(29)30)8-14(6-10)22(31)32/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey
GSCHFZSDZMYOKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
21
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
116.12
TPSA
174.98
LogP / Solubility
WLOGP
3.82
MLOGP
3.39
XLogP3
3.1
Consensus LogP
3.44
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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- Purity/Analytical method: >98.0%(T)
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![CAS 1620-68-4 2,6-Bis[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b1972-jpgcontextbwfzdgvyfhjvb3r8mzcwnzh8aw1hz2uvanblz3xomzcvadlmlzg5mjg3nje5mzc5ntavqje5nziuanbnfdjjm2uwytc4ogvmmmmxndhkmwy1mji3ogu3otgwytm3y2m4yznimtgwnjqznddmztewzdnjogqwmju2ytfkyza.jpeg)
