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CAS 731827-29-5 2-CHLORO-N-[(2Z)-3-(2,4-DICHLOROBENZYL)-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE molecular structure lightbox
CAS RN: 731827-29-5

2-CHLORO-N-[(2Z)-3-(2,4-DICHLOROBENZYL)-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE

  • Product code: SSC-182652
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 731827-29-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

731827-29-5 / 2-chloro-N-[3-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-ylidene]acetamide

Standard CAS: 731827-29-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
731827-29-5
Multi CAS
No
Molecular Formula
C12H9CL3N2OS
Molecular Weight
335.600000
Exact Mass
333.950117
InChI
InChI=1S/C12H9Cl3N2OS/c13-6-11(18)16-12-17(3-4-19-12)7-8-1-2-9(14)5-10(8)15/h1-5H,6-7H2
InChIKey
OYYOBWASUAPCJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
79.16
TPSA
34.36

LogP / Solubility

WLOGP
3.57
MLOGP
3.16
XLogP3
3.9
Consensus LogP
3.54
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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)
-2.23

Drug-likeness / Medicinal Chemistry

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

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