2-(1H-indole-2-yl)-benzothiazole

ID: ALA3739816

Chembl Id: CHEMBL3739816

PubChem CID: 331588

Max Phase: Preclinical

Molecular Formula: C15H10N2S

Molecular Weight: 250.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2[nH]c(-c3nc4ccccc4s3)cc2c1

Standard InChI:  InChI=1S/C15H10N2S/c1-2-6-11-10(5-1)9-13(16-11)15-17-12-7-3-4-8-14(12)18-15/h1-9,16H

Standard InChI Key:  JHGJRAIQCJVGGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739816

   2-(1H-indol-2-yl)-1,3-benzothiazole

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: 250.33

Molecular Weight (Monoisotopic): 250.0565

AlogP: 4.44

#Rotatable Bonds: 1

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa: 1.76

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: -1.67

References

1. Chhabra M, Sinha S, Banerjee S, Paira P..  (2016)  An efficient green synthesis of 2-arylbenzothiazole analogues as potent antibacterial and anticancer agents.,  26  (1): [PMID:26590102] [10.1016/j.bmcl.2015.10.087]

Source

Source(1):

• Scientific Literature