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CAS 2182-80-1 4-(Benzothiazol-2-yl)benzaldehyde molecular structure lightbox
CAS RN: 2182-80-1

4-(Benzothiazol-2-yl)benzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260617 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2182-80-1
  • Purity/Analytical Methods: >99.0%
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2182-80-1 / 4-(1,3-benzothiazol-2-yl)benzaldehyde

Standard CAS: 2182-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2182-80-1
Multi CAS
No
Molecular Formula
C14H9NOS
Molecular Weight
239.290000
Exact Mass
239.040485
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)C=O
InChI
InChI=1S/C14H9NOS/c16-9-10-5-7-11(8-6-10)14-15-12-3-1-2-4-13(12)17-14/h1-9H
InChIKey
YLIZHBFCLCYCBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
70.44
TPSA
29.96

LogP / Solubility

WLOGP
3.78
MLOGP
3.33
XLogP3
3.7
Consensus LogP
3.6
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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