3-Ethyl-5-[1-phenyl-meth-(Z)-ylidene]-2-thioxo-thiazolidin-4-one

ID: ALA307557

Chembl Id: CHEMBL307557

Cas Number: 18331-34-5

PubChem CID: 2244562

Max Phase: Preclinical

Molecular Formula: C12H11NOS2

Molecular Weight: 249.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)/C(=C/c2ccccc2)SC1=S

Standard InChI:  InChI=1S/C12H11NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-

Standard InChI Key:  ZQDPYAPUFMILTB-NTMALXAHSA-N

Alternative Forms

1. Parent:

   

   ALA307557

   (Z)-5-benzylidene-3-ethyl-2-thioxothiazolidin-4-one

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: 249.36

Molecular Weight (Monoisotopic): 249.0282

AlogP: 2.91

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -1.98

References

1. Grant EB, Guiadeen D, Baum EZ, Foleno BD, Jin H, Montenegro DA, Nelson EA, Bush K, Hlasta DJ..  (2000)  The synthesis and SAR of rhodanines as novel class C beta-lactamase inhibitors.,  10  (19): [PMID:11012024] [10.1016/s0960-894x(00)00444-3]

2. Fan C, Clay MD, Deyholos MK, Vederas JC..  (2010)  Exploration of inhibitors for diaminopimelate aminotransferase.,  18  (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001]

Source

Source(1):

• Scientific Literature