![CAS 60126-86-5 3-Ethyl-2-[2-(phenylamino)ethenyl]benzothiazolium iodide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/60126-86-5.gif)
CAS RN: 60126-86-5
3-Ethyl-2-[2-(phenylamino)ethenyl]benzothiazolium iodide
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS60126-86-5
- Purity/Analytical Methods: >99.0%
60126-86-5 / N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
Basic Information
CAS
60126-86-5
Multi CAS
Yes
Molecular Formula
C17H17In2S
Molecular Weight
408.300000
Exact Mass
408.015720
InChI
InChI=1S/C17H16N2S.HI/c1-2-19-15-10-6-7-11-16(15)20-17(19)12-13-18-14-8-4-3-5-9-14;/h3-13H,2H2,1H3;1H
InChIKey
LIBSJLLOCATOHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.79
TPSA
15.91
LogP / Solubility
WLOGP
1.3
MLOGP
1.17
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29
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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