![CAS 1213233-51-2 Imidazo[2,1-b]benzothiazole, 2-(1,1-dimethylethyl)-2,3-dihydro-, (2S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1213233-51-2.gif)
CAS RN: 1213233-51-2
Imidazo[2,1-b]benzothiazole, 2-(1,1-dimethylethyl)-2,3-dihydro-, (2S)-
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- Product code: starshine_CAS1213233-51-2
- Purity/Analytical Methods: >99.0%
1213233-51-2 / (2S)-2-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
(S)-2-(tert-Butyl)-2,3-dihydrobenzo[d]imidazo[2,1-b]thiazole | MFCD33395905 | (2S)-2-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
Basic Information
CAS
1213233-51-2
Multi CAS
Yes
Molecular Formula
C13H16N2S
Molecular Weight
232.350000
Exact Mass
232.103420
SMILES
CC(C)(C)[C@H]1CN2C3=CC=CC=C3SC2=N1
InChI
InChI=1S/C13H16N2S/c1-13(2,3)11-8-15-9-6-4-5-7-10(9)16-12(15)14-11/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKey
UAPPJNKVYZLCEP-LLVKDONJSA-N
Synonyms
(S)-2-(tert-Butyl)-2,3-dihydrobenzo[d]imidazo[2,1-b]thiazole
MFCD33395905
(2S)-2-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
(S)-2-(t-Butyl)-2,3-dihydrobenzo[d]imidazo[2,1-b]thiazole
AKOS040767573
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
70.32
TPSA
15.6
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3.3
Consensus LogP
3.22
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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