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CAS 199167-79-8 4-[(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]BENZOIC ACID molecular structure lightbox
CAS RN: 199167-79-8

4-[(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]BENZOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS199167-79-8
  • Purity/Analytical Methods: >99.0%
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199167-79-8 / 4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

Standard CAS: 199167-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199167-79-8
Multi CAS
No
Molecular Formula
C11H7NO4S
Molecular Weight
249.240000
Exact Mass
249.009579
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)NC(=O)S2)C(=O)O
InChI
InChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5+
InChIKey
LXRKDEAFRQCTBN-VMPITWQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
62.51
TPSA
83.47

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-3.03

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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