N-((5-nitrofuran-2-yl)methylene)benzo[d]isothiazol-3-amine

ID: ALA2397708

Chembl Id: CHEMBL2397708

Cas Number: 647026-38-8

PubChem CID: 71379007

Max Phase: Preclinical

Molecular Formula: C12H7N3O3S

Molecular Weight: 273.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(/C=N\c2nsc3ccccc23)o1

Standard InChI:  InChI=1S/C12H7N3O3S/c16-15(17)11-6-5-8(18-11)7-13-12-9-3-1-2-4-10(9)19-14-12/h1-7H/b13-7-

Standard InChI Key:  MGGKHVHCHFSZPK-QPEQYQDCSA-N

Alternative Forms

1. Parent:

   

   ALA2397708

   (E)-N-(1,2-Benzothiazol-3-yl)-1-(5-nitrofuran-2-yl)methanimine

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: 273.27

Molecular Weight (Monoisotopic): 273.0208

AlogP: 3.55

#Rotatable Bonds: 3

Polar Surface Area: 81.53

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.41

Np Likeness Score: -1.82

References

1. Sztanke K, Maziarka A, Osinka A, Sztanke M..  (2013)  An insight into synthetic Schiff bases revealing antiproliferative activities in vitro.,  21  (13): [PMID:23673213] [10.1016/j.bmc.2013.04.037]

Source

Source(1):

• Scientific Literature