(Z)-5-(3,4-dihydroxybenzylidene)-3-(4-nitrophenyl)-2-thioxothiazolidin-4-one

ID: ALA4474334

Chembl Id: CHEMBL4474334

PubChem CID: 5724821

Max Phase: Preclinical

Molecular Formula: C16H10N2O5S2

Molecular Weight: 374.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C16H10N2O5S2/c19-12-6-1-9(7-13(12)20)8-14-15(21)17(16(24)25-14)10-2-4-11(5-3-10)18(22)23/h1-8,19-20H/b14-8-

Standard InChI Key:  ZNWYGQPSLZVNHI-ZSOIEALJSA-N

Alternative Forms

1. Parent:

   

   ALA4474334

   (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-nitrophenyl)-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: 374.40

Molecular Weight (Monoisotopic): 374.0031

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 103.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.15

CX Basic pKa: ┄

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.28

Np Likeness Score: -1.40

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data