(2S,2'S)-3,3'-(4,4'-(ethane-1,2-diyl)bis(4,1-phenylene))bis(2-phenylthiazolidin-4-one)

ID: ALA2268787

PubChem CID: 11341645

Max Phase: Preclinical

Molecular Formula: C32H28N2O2S2

Molecular Weight: 536.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CS[C@@H](c2ccccc2)N1c1ccc(CCc2ccc(N3C(=O)CS[C@H]3c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C32H28N2O2S2/c35-29-21-37-31(25-7-3-1-4-8-25)33(29)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)34-30(36)22-38-32(34)26-9-5-2-6-10-26/h1-10,13-20,31-32H,11-12,21-22H2/t31-,32-/m0/s1

Standard InChI Key:  WEKDIRZCKHRWCE-ACHIHNKUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2268787

   (2S)-3-[4-[2-[4-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]phenyl]ethyl]phenyl]-2-phenyl-1,3-thiazolidin-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: 536.72

Molecular Weight (Monoisotopic): 536.1592

AlogP: 7.03

#Rotatable Bonds: 7

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.92

CX LogD: 6.92

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.44

References

1. Siddiqui IR, Singh PK, Singh J, Singh J..  (2003)  Synthesis and fungicidal activity of novel 4,4'-bis(2' '-aryl-5' '-methyl/unsubstituted-4' '-oxo-thiazolidin-3' '-yl) bibenzyl.,  51  (24): [PMID:14611172] [10.1021/jf0342324]

Source

Source(1):

• Scientific Literature