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CAS 283587-22-4 5-(4-METHOXY-BENZYL)-4,4-DIMETHYL-1,1-DIOXO-1L6-[1,2,5]THIADIAZOLIDIN-3-ONE molecular structure lightbox
CAS RN: 283587-22-4

5-(4-METHOXY-BENZYL)-4,4-DIMETHYL-1,1-DIOXO-1L6-[1,2,5]THIADIAZOLIDIN-3-ONE

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251013 100mg In stock Shanghai Inquiry
Batchno.20260620 1g Out of stock Inquiry
Batchno.20250927 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS283587-22-4
  • Purity/Analytical Methods: >99.0%
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283587-22-4 / 5-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one

Standard CAS: 283587-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
283587-22-4
Multi CAS
No
Molecular Formula
C12H16N2O4S
Molecular Weight
284.330000
Exact Mass
284.083078
SMILES
CC1(C(=O)NS(=O)(=O)N1CC2=CC=C(C=C2)OC)C
InChI
InChI=1S/C12H16N2O4S/c1-12(2)11(15)13-19(16,17)14(12)8-9-4-6-10(18-3)7-5-9/h4-7H,8H2,1-3H3,(H,13,15)
InChIKey
WGWSHSPDMHHQHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.68
TPSA
75.71

LogP / Solubility

WLOGP
0.65
MLOGP
0.58
XLogP3
0.9
Consensus LogP
0.71
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.99

Drug-likeness / Medicinal Chemistry

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

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