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CAS 682775-71-9 ethyl 2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetate molecular structure lightbox
CAS RN: 682775-71-9

ethyl 2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetate

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3 package records0 with current stock1 grade group
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Batchno.20260406 100mg Out of stock Inquiry
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  • Product code: starshine_CAS682775-71-9
  • Purity/Analytical Methods: >99.0%
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682775-71-9 / ethyl 2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

Standard CAS: 682775-71-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
682775-71-9
Multi CAS
Yes
Molecular Formula
C17H17NO3S2
Molecular Weight
347.500000
Exact Mass
347.064986
InChI
InChI=1S/C17H17NO3S2/c1-3-21-15(19)11-18-16(20)14(23-17(18)22)10-12(2)9-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKey
DCJQZZMZLWBNSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
96.71
TPSA
46.61

LogP / Solubility

WLOGP
3.4
MLOGP
3.01
XLogP3
4.5
Consensus LogP
3.64
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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