2-(2-Ethylphenyl)benzothiazole

ID: ALA1922166

PubChem CID: 56643411

Max Phase: Preclinical

Molecular Formula: C15H13NS

Molecular Weight: 239.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-(2-Ethylphenyl)Benzothiazole | 2-(2-Ethylphenyl)Benzothiazole|CHEMBL1922166|SCHEMBL24182079

Canonical SMILES:  CCc1ccccc1-c1nc2ccccc2s1

Standard InChI:  InChI=1S/C15H13NS/c1-2-11-7-3-4-8-12(11)15-16-13-9-5-6-10-14(13)17-15/h3-10H,2H2,1H3

Standard InChI Key:  IRVWRFFPFCHOFF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   12.5735   -6.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5724   -7.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2872   -7.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2854   -6.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0010   -7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7911   -7.7185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2798   -7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7911   -6.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1048   -7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5137   -7.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379   -7.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7510   -7.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3338   -6.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110   -6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0947   -5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5034   -4.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  8 10  1  0
  5  6  1  0
 15 16  1  0
 10 11  2  0
 16 17  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1922166

   2-(2-Ethylphenyl)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: 239.34

Molecular Weight (Monoisotopic): 239.0769

AlogP: 4.53

#Rotatable Bonds: 2

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.04

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -1.59

References

1. Bandyopadhyay P, Sathe M, Ponmariappan S, Sharma A, Sharma P, Srivastava AK, Kaushik MP..  (2011)  Exploration of in vitro time point quantitative evaluation of newly synthesized benzimidazole and benzothiazole derivatives as potential antibacterial agents.,  21  (24): [PMID:22047695] [10.1016/j.bmcl.2011.10.034]

Source

Source(1):

• Scientific Literature