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CAS 123021-85-2 2-[4-[(2,4-Dioxo-5-thiazolidinylidene)methyl]phenoxy]-acetic acid molecular structure lightbox
CAS RN: 123021-85-2

2-[4-[(2,4-Dioxo-5-thiazolidinylidene)methyl]phenoxy]-acetic acid

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  • Product code: starshine_CAS123021-85-2
  • Purity/Analytical Methods: >99.0%
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123021-85-2 / 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

Standard CAS: 123021-85-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123021-85-2
Multi CAS
No
Molecular Formula
C12H9NO5S
Molecular Weight
279.270000
Exact Mass
279.020144
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)NC(=O)S2)OCC(=O)O
InChI
InChI=1S/C12H9NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-5H,6H2,(H,14,15)(H,13,16,17)/b9-5-
InChIKey
WXMCOLGPDOYHNK-UITAMQMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.68
TPSA
92.7

LogP / Solubility

WLOGP
1.47
MLOGP
1.31
XLogP3
1.8
Consensus LogP
1.53
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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