4-((benzo[d]isothiazol-3-ylimino)methyl)-2-methoxyphenol

ID: ALA2397707

Chembl Id: CHEMBL2397707

Cas Number: 647026-37-7

PubChem CID: 511724

Max Phase: Preclinical

Molecular Formula: C15H12N2O2S

Molecular Weight: 284.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N\c2nsc3ccccc23)ccc1O

Standard InChI:  InChI=1S/C15H12N2O2S/c1-19-13-8-10(6-7-12(13)18)9-16-15-11-4-2-3-5-14(11)20-17-15/h2-9,18H,1H3/b16-9-

Standard InChI Key:  GYFDKJCJDYWLFR-SXGWCWSVSA-N

Alternative Forms

1. Parent:

   

   ALA2397707

   4-{[(1,2-Benzothiazol-3-yl)amino]methylidene}-2-methoxycyclohexa-2,5-dien-1-one

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: 284.34

Molecular Weight (Monoisotopic): 284.0619

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.73

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