CAS RN: 1175277-66-3
2-chloro-7-(trifluoromethyl)-1,3-benzothiazole
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- Product code: starshine_CAS1175277-66-3
- Purity/Analytical Methods: >99.0%
1175277-66-3 / 2-chloro-7-(trifluoromethyl)-1,3-benzothiazole
2-chloro-7-(trifluoromethyl)benzo[d]thiazole | 2-chloro-7-(trifluoromethyl)benzothiazole | 2-chloro-7-(trifluoromethyl)-1,3-benzothiazole
Basic Information
CAS
1175277-66-3
Multi CAS
No
Molecular Formula
C8H3ClF3NS
Molecular Weight
237.630000
Exact Mass
236.962683
SMILES
C1=CC(=C2C(=C1)N=C(S2)Cl)C(F)(F)F
InChI
InChI=1S/C8H3ClF3NS/c9-7-13-5-3-1-2-4(6(5)14-7)8(10,11)12/h1-3H
InChIKey
QBUHIHDWDWLQQQ-UHFFFAOYSA-N
Synonyms
2-chloro-7-(trifluoromethyl)benzo[d]thiazole
2-chloro-7-(trifluoromethyl)benzothiazole
2-chloro-7-(trifluoromethyl)-1,3-benzothiazole
MFCD09749246
SCHEMBL2749598
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
49.63
TPSA
12.89
LogP / Solubility
WLOGP
3.97
MLOGP
3.5
XLogP3
4.2
Consensus LogP
3.89
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.35
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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