ID: ALA2268742

Max Phase: Preclinical

Molecular Formula: C19H11ClN4O3S2

Molecular Weight: 442.91

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H11ClN4O3S2/c20-14-4-2-1-3-12(14)9-16-17(25)23(18(21)29-16)19-22-15(10-28-19)11-5-7-13(8-6-11)24(26)27/h1-10,21H/b16-9-,21-18?

Standard InChI Key:  VVJCXCVNIJMEPE-YAPNPGLHSA-N

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

Properties

Molecular Weight: 442.91

Molecular Weight (Monoisotopic): 441.9961

AlogP: 5.43

#Rotatable Bonds: 4

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: -2.03

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