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CAS 224453-08-1 IN1444, 2,5-Bis(5-bromothiazol-2-yl)thiophene molecular structure lightbox
CAS RN: 224453-08-1

IN1444, 2,5-Bis(5-bromothiazol-2-yl)thiophene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS224453-08-1
  • Purity/Analytical Methods: >99.0%
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224453-08-1 / 5-bromo-2-[5-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-1,3-thiazole

Standard CAS: 224453-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224453-08-1
Multi CAS
No
Molecular Formula
C10H4Br2N2S3
Molecular Weight
408.200000
Exact Mass
407.788290
SMILES
C1=C(SC(=C1)C2=NC=C(S2)Br)C3=NC=C(S3)Br
InChI
InChI=1S/C10H4Br2N2S3/c11-7-3-13-9(16-7)5-1-2-6(15-5)10-14-4-8(12)17-10/h1-4H
InChIKey
VTYYOWDVCVHRHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
81.94
TPSA
25.78

LogP / Solubility

WLOGP
5.52
MLOGP
4.88
XLogP3
5.1
Consensus LogP
5.17
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29

Drug-likeness / Medicinal Chemistry

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

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