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CAS 2642-25-3 1-ethyl-4-[3-(3-ethyl-3H-benzothiazol-2-ylidene)prop-1-enyl]quinolinium iodide molecular structure lightbox
CAS RN: 2642-25-3

1-ethyl-4-[3-(3-ethyl-3H-benzothiazol-2-ylidene)prop-1-enyl]quinolinium iodide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250324 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2642-25-3
  • Purity/Analytical Methods: >99.0%
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2642-25-3 / (2E)-3-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole iodide

Standard CAS: 2642-25-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2642-25-3
Multi CAS
No
Molecular Formula
C23H23IN2S
Molecular Weight
486.400000
Exact Mass
486.062670
SMILES
CCN\1C2=CC=CC=C2S/C1=C/C=C/C3=CC=[N+](C4=CC=CC=C34)CC.[I-]
InChI
InChI=1S/C23H23N2S.HI/c1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
ZWIKBMUTEGLNPC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
112.25
TPSA
7.12

LogP / Solubility

WLOGP
2.64
MLOGP
2.36
XLogP3
2.64
Consensus LogP
2.55
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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