2-(4-((3-(2-ethylphenyl)-2-(2-ethylphenylimino)-4-oxothiazolidin-5-ylidene)methyl)-2-methoxyphenoxy)acetic acid

ID: ALA2297515

PubChem CID: 6149588

Max Phase: Preclinical

Molecular Formula: C29H28N2O5S

Molecular Weight: 516.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1c1ccccc1CC

Standard InChI:  InChI=1S/C29H28N2O5S/c1-4-20-10-6-8-12-22(20)30-29-31(23-13-9-7-11-21(23)5-2)28(34)26(37-29)17-19-14-15-24(25(16-19)35-3)36-18-27(32)33/h6-17H,4-5,18H2,1-3H3,(H,32,33)/b26-17+,30-29-

Standard InChI Key:  DZYMAABFFBOFLC-ACQOKJFWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2297515

   2-[4-[(E)-[3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

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: 516.62

Molecular Weight (Monoisotopic): 516.1719

AlogP: 6.09

#Rotatable Bonds: 9

Polar Surface Area: 88.43

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.27

CX Basic pKa: 0.05

CX LogP: 6.87

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.06

References

1. Zhao D, Liu H, Zheng L, He G, Qu D, Han S.  (2013)  Synthesis of novel 4-thiazolidione derivatives as antibacterial agents against drug-resistant Staphylococcus epidermidis,  22  (8): [10.1007/s00044-012-0363-9]

Source

Source(1):

• Scientific Literature