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CAS 31316-80-0 2-(4-OXO-2-THIOXO-THIAZOLIDIN-3-YL)-SUCCINIC ACID molecular structure lightbox
CAS RN: 31316-80-0

2-(4-OXO-2-THIOXO-THIAZOLIDIN-3-YL)-SUCCINIC ACID

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 100mg Out of stock Inquiry
Batchno.20260416 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250323 1g Out of stock Inquiry
Batchno.20250928 250mg Out of stock Inquiry
  • Product code: starshine_CAS31316-80-0
  • Purity/Analytical Methods: >99.0%
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31316-80-0 / 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanedioic acid

Standard CAS: 31316-80-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31316-80-0
Multi CAS
Yes
Molecular Formula
C7H7NO5S2
Molecular Weight
249.300000
Exact Mass
248.976565
InChI
InChI=1S/C7H7NO5S2/c9-4-2-15-7(14)8(4)3(6(12)13)1-5(10)11/h3H,1-2H2,(H,10,11)(H,12,13)
InChIKey
OSBIFROMLRRLRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
55.58
TPSA
94.91

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.19
Consensus LogP
-0.14
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.4

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
2

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