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CAS 131337-62-7 5-TRIFLUOROMETHYLBENZOTHIAZOLE molecular structure lightbox
CAS RN: 131337-62-7

5-TRIFLUOROMETHYLBENZOTHIAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260331 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131337-62-7
  • Purity/Analytical Methods: >99.0%
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131337-62-7 / 5-(trifluoromethyl)-1,3-benzothiazole

Standard CAS: 131337-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131337-62-7
Multi CAS
No
Molecular Formula
C8H4F3NS
Molecular Weight
203.190000
Exact Mass
203.001655
SMILES
C1=CC2=C(C=C1C(F)(F)F)N=CS2
InChI
InChI=1S/C8H4F3NS/c9-8(10,11)5-1-2-7-6(3-5)12-4-13-7/h1-4H
InChIKey
ODSGKKPRKQLYDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
44.62
TPSA
12.89

LogP / Solubility

WLOGP
3.32
MLOGP
2.92
XLogP3
2.9
Consensus LogP
3.05
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

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

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