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

ID: ALA2268735

Chembl Id: CHEMBL2268735

PubChem CID: 76326747

Max Phase: Preclinical

Molecular Formula: C19H12N4O3S2

Molecular Weight: 408.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C19H12N4O3S2/c20-18-22(19-21-15(11-27-19)13-6-2-1-3-7-13)17(24)16(28-18)10-12-5-4-8-14(9-12)23(25)26/h1-11,20H/b16-10-,20-18?

Standard InChI Key:  OTGYEYHJCWJWIR-UDIJICLVSA-N

Alternative Forms

1. Parent:

   

   ALA2268735

   (5Z)-2-imino-5-[(3-nitrophenyl)methylidene]-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: 408.46

Molecular Weight (Monoisotopic): 408.0351

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -1.90

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