ID: ALA2268744

Max Phase: Preclinical

Molecular Formula: C19H9Cl2FN4O3S2

Molecular Weight: 495.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C1S/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1nc(-c2cc(F)c(Cl)cc2Cl)cs1

Standard InChI:  InChI=1S/C19H9Cl2FN4O3S2/c20-11-7-12(21)13(22)6-10(11)14-8-30-19(24-14)25-17(27)16(31-18(25)23)5-9-3-1-2-4-15(9)26(28)29/h1-8,23H/b16-5-,23-18?

Standard InChI Key:  OUMSAVGHPAAZOC-WUZQXUMRSA-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: 495.34

Molecular Weight (Monoisotopic): 493.9477

AlogP: 6.22

#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: 6.41

CX LogD: 6.41

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.20

Np Likeness Score: -2.11

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