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CAS 812647-88-4 3-Ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-2-(2-pyridinylmethylene)-4-thiazolidinone molecular structure lightbox
CAS RN: 812647-88-4

3-Ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-2-(2-pyridinylmethylene)-4-thiazolidinone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250415 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS812647-88-4
  • Purity/Analytical Methods: >99.0%
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812647-88-4 / (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

Standard CAS: 812647-88-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
812647-88-4
Multi CAS
Yes
Molecular Formula
C19H17N3OS2
Molecular Weight
367.500000
Exact Mass
367.081305
InChI
InChI=1S/C19H17N3OS2/c1-3-22-16(12-13-8-6-7-11-20-13)25-17(18(22)23)19-21(2)14-9-4-5-10-15(14)24-19/h4-12H,3H2,1-2H3/b16-12-,19-17+
InChIKey
UYFLAORTCSDPFM-KZEXJOKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.16
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
105.42
TPSA
38.13

LogP / Solubility

WLOGP
2.46
MLOGP
2.19
XLogP3
3.9
Consensus LogP
2.85
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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