2-imino-3-(4-(4-nitrophenyl)thiazol-2-yl)thiazolidin-4-one

ID: ALA2268731

Chembl Id: CHEMBL2268731

PubChem CID: 1597944

Max Phase: Preclinical

Molecular Formula: C12H8N4O3S2

Molecular Weight: 320.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1SCC(=O)N1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1

Standard InChI:  InChI=1S/C12H8N4O3S2/c13-11-15(10(17)6-20-11)12-14-9(5-21-12)7-1-3-8(4-2-7)16(18)19/h1-5,13H,6H2

Standard InChI Key:  HSWKWEIJHNYTOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268731

   2-Imino-3-[4-(4-nitrophenyl)-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: 320.36

Molecular Weight (Monoisotopic): 320.0038

AlogP: 2.73

#Rotatable Bonds: 3

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: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -1.79

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