2-imino-5-(2-nitrobenzylidene)-3-(4-(4-nitrophenyl)thiazol-2-yl)thiazolidin-4-one

ID: ALA2268740

Chembl Id: CHEMBL2268740

PubChem CID: 76326749

Max Phase: Preclinical

Molecular Formula: C19H11N5O5S2

Molecular Weight: 453.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1S/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1

Standard InChI:  InChI=1S/C19H11N5O5S2/c20-18-22(17(25)16(31-18)9-12-3-1-2-4-15(12)24(28)29)19-21-14(10-30-19)11-5-7-13(8-6-11)23(26)27/h1-10,20H/b16-9-,20-18?

Standard InChI Key:  GVMPFSNAYGVKTQ-FJUUSQFESA-N

Alternative Forms

1. Parent:

   

   ALA2268740

   (5Z)-2-imino-5-[(2-nitrophenyl)methylidene]-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: 453.46

Molecular Weight (Monoisotopic): 453.0202

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 143.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.81

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