5-(2-chlorobenzylidene)-3-(4-(4-chlorophenyl)thiazol-2-yl)-2-iminothiazolidin-4-one

ID: ALA2268739

Chembl Id: CHEMBL2268739

PubChem CID: 76312318

Max Phase: Preclinical

Molecular Formula: C19H11Cl2N3OS2

Molecular Weight: 432.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1S/C(=C\c2ccccc2Cl)C(=O)N1c1nc(-c2ccc(Cl)cc2)cs1

Standard InChI:  InChI=1S/C19H11Cl2N3OS2/c20-13-7-5-11(6-8-13)15-10-26-19(23-15)24-17(25)16(27-18(24)22)9-12-3-1-2-4-14(12)21/h1-10,22H/b16-9-,22-18?

Standard InChI Key:  QUKQDMXBVRCGBO-WXUZMHMZSA-N

Alternative Forms

1. Parent:

   

   ALA2268739

   (5Z)-5-[(2-chlorophenyl)methylidene]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-imino-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: 432.36

Molecular Weight (Monoisotopic): 430.9721

AlogP: 6.17

#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: 6.33

CX LogD: 6.33

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.93

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