2-((1H-benzo[d]imidazol-2-yl)methylthio)-5-(4-chlorophenyl)-1,3,4-oxadiazole

ID: ALA2273071

Chembl Id: CHEMBL2273071

Cas Number: 74827-76-2

PubChem CID: 156526

Max Phase: Preclinical

Molecular Formula: C16H11ClN4OS

Molecular Weight: 342.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1

Standard InChI:  InChI=1S/C16H11ClN4OS/c17-11-7-5-10(6-8-11)15-20-21-16(22-15)23-9-14-18-12-3-1-2-4-13(12)19-14/h1-8H,9H2,(H,18,19)

Standard InChI Key:  YCRGARSSCGVMSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273071

   1H-Benzimidazole, 2-(((5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl)thio)methyl)-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 342.81

Molecular Weight (Monoisotopic): 342.0342

AlogP: 4.56

#Rotatable Bonds: 4

Polar Surface Area: 67.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 5.15

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -2.32

References

1. Mishra L, Singh VK, Dubey NK, Mishra AK..  (1993)  Synthesis and fungicidal activity of some 5-membered heterocyclic derivatives containing benzimidazoles.,  57  (6): [PMID:7763889] [10.1271/bbb.57.989]

Source

Source(1):

• Scientific Literature