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CAS 681281-88-9 5-(2-BENZOTHIAZOLYL)-3-ETHYL-2-(-(METHY molecular structure lightbox
CAS RN: 681281-88-9

5-(2-BENZOTHIAZOLYL)-3-ETHYL-2-(-(METHY

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS681281-88-9
  • Purity/Analytical Methods: >99.0%
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681281-88-9 / N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide

Standard CAS: 681281-88-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
681281-88-9
Multi CAS
Yes
Molecular Formula
C31H27In4S
Molecular Weight
614.500000
Exact Mass
614.100120
InChI
InChI=1S/C31H27N4S.HI/c1-3-34-28-22-23(31-32-26-16-10-11-17-29(26)36-31)18-19-27(28)35(25-14-8-5-9-15-25)30(34)20-21-33(2)24-12-6-4-7-13-24;/h4-22H,3H2,1-2H3;1H/q+1;/p-1
InChIKey
NAYRELMNTQSBIN-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
30
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
151.64
TPSA
24.94

LogP / Solubility

WLOGP
4.33
MLOGP
3.86
XLogP3
4.33
Consensus LogP
4.17
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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