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CAS 172100-44-6 5,5′-Dibromo-4,4′-dinonyl-2,2′-bithiazole molecular structure lightbox
CAS RN: 172100-44-6

5,5′-Dibromo-4,4′-dinonyl-2,2′-bithiazole

  • Product code: SSC-075705
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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: ≥97%
  • 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 172100-44-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

172100-44-6 / 5-bromo-2-(5-bromo-4-nonyl-1,3-thiazol-2-yl)-4-nonyl-1,3-thiazole

Standard CAS: 172100-44-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172100-44-6
Multi CAS
No
Molecular Formula
C24H38Br2N2S2
Molecular Weight
578.500000
Exact Mass
578.082270
SMILES
CCCCCCCCCC1=C(SC(=N1)C2=NC(=C(S2)Br)CCCCCCCCC)Br
InChI
InChI=1S/C24H38Br2N2S2/c1-3-5-7-9-11-13-15-17-19-21(25)29-23(27-19)24-28-20(22(26)30-24)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKey
NVYFBJQBTRFBCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
17
H-bond acceptors
4
Molar refractivity
142.02
TPSA
25.78

LogP / Solubility

WLOGP
10.38
MLOGP
9.18
XLogP3
12.6
Consensus LogP
10.72
Log S (ESOL)
-9.09
Class (ESOL)
Insoluble
Log S (Ali)
-11.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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