3-(4-(2,4-dichlorophenyl)thiazol-2-yl)-2-iminothiazolidin-4-one

ID: ALA2268733

Chembl Id: CHEMBL2268733

PubChem CID: 76326746

Max Phase: Preclinical

Molecular Formula: C12H7Cl2N3OS2

Molecular Weight: 344.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1SCC(=O)N1c1nc(-c2ccc(Cl)cc2Cl)cs1

Standard InChI:  InChI=1S/C12H7Cl2N3OS2/c13-6-1-2-7(8(14)3-6)9-4-20-12(16-9)17-10(18)5-19-11(17)15/h1-4,15H,5H2

Standard InChI Key:  KGSUAWOGFODSJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268733

   3-[4-(2,4-Dichlorophenyl)-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: 344.25

Molecular Weight (Monoisotopic): 342.9408

AlogP: 4.13

#Rotatable Bonds: 2

Polar Surface Area: 57.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -1.80

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