![CAS 64951-05-9 ETHYL IMIDAZO[2,1-B][1,3]BENZOTHIAZOLE-2-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64951-05-9.gif)
CAS RN: 64951-05-9
ETHYL IMIDAZO[2,1-B][1,3]BENZOTHIAZOLE-2-CARBOXYLATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS64951-05-9
- Purity/Analytical Methods: >99.0%
64951-05-9 / ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
Basic Information
CAS
64951-05-9
Multi CAS
No
Molecular Formula
C12H10N2O2S
Molecular Weight
246.290000
Exact Mass
246.046299
InChI
InChI=1S/C12H10N2O2S/c1-2-16-11(15)8-7-14-9-5-3-4-6-10(9)17-12(14)13-8/h3-7H,2H2,1H3
InChIKey
REOXQBVMMDCPSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
66.53
TPSA
43.6
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
3.8
Consensus LogP
2.98
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.29
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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