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

ID: ALA2273066

Chembl Id: CHEMBL2273066

PubChem CID: 10316390

Max Phase: Preclinical

Molecular Formula: C16H11ClN4S2

Molecular Weight: 358.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)s2)cc1

Standard InChI:  InChI=1S/C16H11ClN4S2/c17-11-7-5-10(6-8-11)15-20-21-16(23-15)22-9-14-18-12-3-1-2-4-13(12)19-14/h1-8H,9H2,(H,18,19)

Standard InChI Key:  YEDSOPYYVPIBRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273066

   2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole

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: 358.88

Molecular Weight (Monoisotopic): 358.0114

AlogP: 5.03

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.58

CX Basic pKa: 5.15

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -2.35

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