![CAS 347323-96-0 (E)-2-[(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]thiazolo[3,2-a]benzimidazol-3(2H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/347323-96-0.gif)
CAS RN: 347323-96-0
(E)-2-[(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]thiazolo[3,2-a]benzimidazol-3(2H)-one
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS347323-96-0
- Purity/Analytical Methods: >99.0%
347323-96-0 / (2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
Basic Information
CAS
347323-96-0
Multi CAS
Yes
Molecular Formula
C22H17N3OS
Molecular Weight
371.500000
Exact Mass
371.109233
InChI
InChI=1S/C22H17N3OS/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-20-21(26)25-19-11-7-6-10-18(19)23-22(25)27-20/h3-13H,1-2H3/b20-13+
InChIKey
SJMYMKPBODEZSH-DEDYPNTBSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
23
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
110.87
TPSA
39.3
LogP / Solubility
WLOGP
3.86
MLOGP
3.42
XLogP3
5.3
Consensus LogP
4.19
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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