N-(2-chlorobenzylidene)-5-methylbenzo[d]isothiazol-3-amine

ID: ALA2397710

Chembl Id: CHEMBL2397710

Cas Number: 647026-39-9

PubChem CID: 511727

Max Phase: Preclinical

Molecular Formula: C15H11ClN2S

Molecular Weight: 286.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2snc(/N=C\c3ccccc3Cl)c2c1

Standard InChI:  InChI=1S/C15H11ClN2S/c1-10-6-7-14-12(8-10)15(18-19-14)17-9-11-4-2-3-5-13(11)16/h2-9H,1H3/b17-9-

Standard InChI Key:  GVXQOJBRPJRCQP-MFOYZWKCSA-N

Alternative Forms

1. Parent:

   

   ALA2397710

   1-(2-chlorophenyl)-N-(5-methyl-1,2-benzothiazol-3-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: 286.79

Molecular Weight (Monoisotopic): 286.0331

AlogP: 5.01

#Rotatable Bonds: 2

Polar Surface Area: 25.25

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -1.80

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