5-(2-chlorobenzylidene)-2-imino-3-(4-phenylthiazol-2-yl)thiazolidin-4-one

ID: ALA2268736

Chembl Id: CHEMBL2268736

PubChem CID: 76326748

Max Phase: Preclinical

Molecular Formula: C19H12ClN3OS2

Molecular Weight: 397.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1S/C(=C\c2ccccc2Cl)C(=O)N1c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C19H12ClN3OS2/c20-14-9-5-4-8-13(14)10-16-17(24)23(18(21)26-16)19-22-15(11-25-19)12-6-2-1-3-7-12/h1-11,21H/b16-10-,21-18?

Standard InChI Key:  UHTCQYDSVVXBJZ-RVROMCMOSA-N

Alternative Forms

1. Parent:

   

   ALA2268736

   (5Z)-5-[(2-chlorophenyl)methylidene]-2-imino-3-(4-phenyl-1,3-thiazol-2-yl)-1,3-thiazolidin-4-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: 397.91

Molecular Weight (Monoisotopic): 397.0110

AlogP: 5.52

#Rotatable Bonds: 3

Polar Surface Area: 57.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.86

References

1. Liu H, Lieberzeit Z, Anthonsen T.  (2000)  Synthesis and Fungicidal Activity of 2-Imino-3-(4-arylthiazol-2-yl)-thiazolidin-4-ones and Their 5-Arylidene Derivatives,  5  (9): [10.3390/50901055]

Source

Source(1):

• Scientific Literature