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CAS 259812-55-0 3-(4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 259812-55-0

3-(4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL)BENZOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260513 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS259812-55-0
  • Purity/Analytical Methods: >99.0%
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259812-55-0 / 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid

Standard CAS: 259812-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259812-55-0
Multi CAS
No
Molecular Formula
C10H7NO3S2
Molecular Weight
253.300000
Exact Mass
252.986735
SMILES
C1C(=O)N(C(=S)S1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C10H7NO3S2/c12-8-5-16-10(15)11(8)7-3-1-2-6(4-7)9(13)14/h1-4H,5H2,(H,13,14)
InChIKey
QBQQLAKCTHTRAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.94
TPSA
57.61

LogP / Solubility

WLOGP
1.75
MLOGP
1.55
XLogP3
1.9
Consensus LogP
1.73
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

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
Yes
Synthetic Accessibility
1.5

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