(E)-3-benzyl-5-((E)-3-(furan-2-yl)allylidene)-2-thioxothiazolidin-4-one

ID: ALA4436066

Chembl Id: CHEMBL4436066

PubChem CID: 2039610

Max Phase: Preclinical

Molecular Formula: C17H13NO2S2

Molecular Weight: 327.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C\C=C\c2ccco2)SC(=S)N1Cc1ccccc1

Standard InChI:  InChI=1S/C17H13NO2S2/c19-16-15(10-4-8-14-9-5-11-20-14)22-17(21)18(16)12-13-6-2-1-3-7-13/h1-11H,12H2/b8-4+,15-10+

Standard InChI Key:  YHSBXXPINTVKRS-JBZDNPHWSA-N

Alternative Forms

1. Parent:

   

   ALA4436066

   (5E)-3-benzyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 327.43

Molecular Weight (Monoisotopic): 327.0388

AlogP: 4.24

#Rotatable Bonds: 4

Polar Surface Area: 33.45

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.65

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data