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CAS 415697-08-4 2-[[4-[(4-NITROPHENYL)METHOXY]PHENYL]METHYL]-4-THIAZOLIDINECARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 415697-08-4

2-[[4-[(4-NITROPHENYL)METHOXY]PHENYL]METHYL]-4-THIAZOLIDINECARBOXYLIC ACID ETHYL ESTER

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250109 100mg Out of stock Inquiry
Batchno.20250712 25mg Out of stock Inquiry
Batchno.20260626 5mg Out of stock Inquiry
  • Product code: starshine_CAS415697-08-4
  • Purity/Analytical Methods: >99.0%
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415697-08-4 / ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate

Standard CAS: 415697-08-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
415697-08-4
Multi CAS
Yes
Molecular Formula
C20H22N2O5S
Molecular Weight
402.500000
Exact Mass
402.124943
InChI
InChI=1S/C20H22N2O5S/c1-2-26-20(23)18-13-28-19(21-18)11-14-5-9-17(10-6-14)27-12-15-3-7-16(8-4-15)22(24)25/h3-10,18-19,21H,2,11-13H2,1H3
InChIKey
ZVYIJXLMBWCGHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.38
TPSA
90.7

LogP / Solubility

WLOGP
3.31
MLOGP
2.94
XLogP3
4
Consensus LogP
3.42
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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