![CAS 23976-76-3 2-(4-CHLOROBENZYLTHIO)-1H-BENZO[D]IMIDAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23976-76-3.gif)
CAS RN: 23976-76-3
2-(4-CHLOROBENZYLTHIO)-1H-BENZO[D]IMIDAZOLE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260228 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS23976-76-3
- Purity/Analytical Methods: >99.0%
23976-76-3 / 2-[(4-chlorophenyl)methylsulfanyl]-1H-benzimidazole
Basic Information
CAS
23976-76-3
Multi CAS
No
Molecular Formula
C14H11ClN2S
Molecular Weight
274.800000
Exact Mass
274.033147
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H11ClN2S/c15-11-7-5-10(6-8-11)9-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)
InChIKey
JUFYNYOXBHJQOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.11
TPSA
28.68
LogP / Solubility
WLOGP
4.51
MLOGP
3.98
XLogP3
4.2
Consensus LogP
4.23
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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)
-1.2
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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