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

ID: ALA2273067

Chembl Id: CHEMBL2273067

PubChem CID: 10448942

Max Phase: Preclinical

Molecular Formula: C16H12N4S2

Molecular Weight: 324.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)s2)cc1

Standard InChI:  InChI=1S/C16H12N4S2/c1-2-6-11(7-3-1)15-19-20-16(22-15)21-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)

Standard InChI Key:  QWQOJSFJANAZIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273067

   2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-phenyl-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: 324.43

Molecular Weight (Monoisotopic): 324.0503

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 5.15

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -2.19

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