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CAS 1447761-46-7 2-broMo-5-(tributylstannyl)thiazole molecular structure lightbox
CAS RN: 1447761-46-7

2-broMo-5-(tributylstannyl)thiazole

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  • Product code: starshine_CAS1447761-46-7
  • Purity/Analytical Methods: >99.0%
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1447761-46-7 / (2-bromo-1,3-thiazol-5-yl)-tributylstannane

Standard CAS: 1447761-46-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1447761-46-7
Multi CAS
No
Molecular Formula
C15H28BrNSSn
Molecular Weight
453.100000
Exact Mass
453.014790
SMILES
CCCC[Sn](CCCC)(CCCC)C1=CN=C(S1)Br
InChI
InChI=1S/3C4H9.C3HBrNS.Sn/c3*1-3-4-2;4-3-5-1-2-6-3;/h3*1,3-4H2,2H3;1H;
InChIKey
LOKZFBRKEMXQQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.8
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
94.35
TPSA
12.89

LogP / Solubility

WLOGP
5.96
MLOGP
5.28
XLogP3
5.96
Consensus LogP
5.73
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.25

Drug-likeness / Medicinal Chemistry

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

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