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CAS 6318-41-8 2,4-Thiazolidinedione,5-(1,3-benzodioxol-5-ylmethylene)- molecular structure lightbox
CAS RN: 6318-41-8

2,4-Thiazolidinedione,5-(1,3-benzodioxol-5-ylmethylene)-

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5 package records5 with current stock1 grade group
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Batchno.20250521 100mg In stock Inquiry
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  • Product code: starshine_CAS6318-41-8
  • Purity/Analytical Methods: >99.0%
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6318-41-8 / 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione

Standard CAS: 6318-41-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6318-41-8
Multi CAS
Yes
Molecular Formula
C11H7NO4S
Molecular Weight
249.240000
Exact Mass
249.009579
InChI
InChI=1S/C11H7NO4S/c13-10-9(17-11(14)12-10)4-6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H,12,13,14)
InChIKey
SDGWAUUPHUBJNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.67
TPSA
64.63

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
2
Consensus LogP
1.76
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

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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