ID: ALA2268730

Max Phase: Preclinical

Molecular Formula: C12H8ClN3OS2

Molecular Weight: 309.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C1SCC(=O)N1c1nc(-c2ccc(Cl)cc2)cs1

Standard InChI:  InChI=1S/C12H8ClN3OS2/c13-8-3-1-7(2-4-8)9-5-19-12(15-9)16-10(17)6-18-11(16)14/h1-5,14H,6H2

Standard InChI Key:  CKFJPBSXQOZKNG-UHFFFAOYSA-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: 309.80

Molecular Weight (Monoisotopic): 308.9797

AlogP: 3.48

#Rotatable Bonds: 2

Polar Surface Area: 57.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -1.74

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