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CAS 4402-40-8 2,5-bis(4-nitrophenyl)[1,3]thiazolo[5,4-d][1,3]thiazole molecular structure lightbox
CAS RN: 4402-40-8

2,5-bis(4-nitrophenyl)[1,3]thiazolo[5,4-d][1,3]thiazole

  • Product code: SSC-152079
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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: 1g
  • 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 4402-40-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

4402-40-8 / 2,5-bis(4-nitrophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazole

Standard CAS: 4402-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4402-40-8
Multi CAS
No
Molecular Formula
C16H8N4O4S2
Molecular Weight
384.400000
Exact Mass
383.998697
InChI
InChI=1S/C16H8N4O4S2/c21-19(22)11-5-1-9(2-6-11)13-17-15-16(25-13)18-14(26-15)10-3-7-12(8-4-10)20(23)24/h1-8H
InChIKey
IFFBTALRGFYPAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
20
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
99.47
TPSA
112.06

LogP / Solubility

WLOGP
4.9
MLOGP
4.34
XLogP3
5.1
Consensus LogP
4.78
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58

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

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