2-(3,4-Difluoro-benzylsulfanyl)-4-fluoro-benzothiazole

ID: ALA2289449

Chembl Id: CHEMBL2289449

PubChem CID: 76327505

Max Phase: Preclinical

Molecular Formula: C14H8F3NS2

Molecular Weight: 311.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(CSc2nc3c(F)cccc3s2)cc1F

Standard InChI:  InChI=1S/C14H8F3NS2/c15-9-5-4-8(6-11(9)17)7-19-14-18-13-10(16)2-1-3-12(13)20-14/h1-6H,7H2

Standard InChI Key:  JRFGKKAWWBBFMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289449

   2-[(3,4-Difluorophenyl)methylsulfanyl]-4-fluoro-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: 311.35

Molecular Weight (Monoisotopic): 311.0050

AlogP: 5.01

#Rotatable Bonds: 3

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -2.70

References

1. Huang W, Yang GF..  (2006)  Microwave-assisted, one-pot syntheses and fungicidal activity of polyfluorinated 2-benzylthiobenzothiazoles.,  14  (24): [PMID:17008103] [10.1016/j.bmc.2006.09.016]

Source

Source(1):

• Scientific Literature