[email protected]
CAS 139226-28-1 (5Z)-2-Amino-5-[(4-hydroxy-3,5-ditert-butyl-phenyl)methylidene]-1,3-thiazol-4-one molecular structure lightbox
CAS RN: 139226-28-1

(5Z)-2-Amino-5-[(4-hydroxy-3,5-ditert-butyl-phenyl)methylidene]-1,3-thiazol-4-one

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250326 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS139226-28-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

139226-28-1 / (5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

Standard CAS: 139226-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139226-28-1
Multi CAS
No
Molecular Formula
C18H24N2O2S
Molecular Weight
332.500000
Exact Mass
332.155849
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C\2/C(=O)N=C(S2)N
InChI
InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
InChIKey
AKTXOQVMWSFEBQ-LCYFTJDESA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.7
TPSA
75.68

LogP / Solubility

WLOGP
3.92
MLOGP
3.46
XLogP3
4.9
Consensus LogP
4.09
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

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
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us