(Z)-3-(furan-2-ylmethyl)-2-thioxo-5-((5-(3-(trifluoromethyl)phenyl)furan-2-yl)methylene)thiazolidin-4-one

ID: ALA4547476

Cas Number: 608147-05-3

PubChem CID: 1841399

Max Phase: Preclinical

Molecular Formula: C20H12F3NO3S2

Molecular Weight: 435.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1Cc1ccco1

Standard InChI:  InChI=1S/C20H12F3NO3S2/c21-20(22,23)13-4-1-3-12(9-13)16-7-6-14(27-16)10-17-18(25)24(19(28)29-17)11-15-5-2-8-26-15/h1-10H,11H2/b17-10-

Standard InChI Key:  XMXNXZPMWNMQTP-YVLHZVERSA-N

Molfile:  

 
     RDKit          2D

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   17.3590  -17.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2926  -23.4570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5792  -22.2190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2986  -22.6373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4547476

   (Z)-3-(furan-2-ylmethyl)-2-thioxo-5-((5-(3-(trifluoromethyl)phenyl)furan-2-yl)methylene)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: 435.45

Molecular Weight (Monoisotopic): 435.0211

AlogP: 5.96

#Rotatable Bonds: 4

Polar Surface Area: 46.59

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -2.09

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data