(Z)-5-(4-fluorobenzyliden)-2-thioxothiazolidin-4-one

ID: ALA387624

Chembl Id: CHEMBL387624

Cas Number: 181765-53-7

PubChem CID: 1207359

Max Phase: Preclinical

Molecular Formula: C10H6FNOS2

Molecular Weight: 239.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1ccc(F)cc1

Standard InChI:  InChI=1S/C10H6FNOS2/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5-

Standard InChI Key:  BQOQSIQMDZUHKF-YVMONPNESA-N

Alternative Forms

1. Parent:

   

   ALA387624

   5-(4-Fluorobenzylidene)rhodanine

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: 239.30

Molecular Weight (Monoisotopic): 238.9875

AlogP: 2.31

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.93

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: -2.03

References

1. Sortino M, Delgado P, Juárez S, Quiroga J, Abonía R, Insuasty B, Nogueras M, Rodero L, Garibotto FM, Enriz RD, Zacchino SA..  (2007)  Synthesis and antifungal activity of (Z)-5-arylidenerhodanines.,  15  (1): [PMID:17049255] [10.1016/j.bmc.2006.09.038]

2. Russell AJ, Westwood IM, Crawford MH, Robinson J, Kawamura A, Redfield C, Laurieri N, Lowe ED, Davies SG, Sim E..  (2009)  Selective small molecule inhibitors of the potential breast cancer marker, human arylamine N-acetyltransferase 1, and its murine homologue, mouse arylamine N-acetyltransferase 2.,  17  (2): [PMID:19059786] [10.1016/j.bmc.2008.11.032]

Source

Source(1):

• Scientific Literature