5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C25H22ClNO4S — CID 127027728

IUPAC5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCC[C@H](Oc3ccc(Cl)cc3)c3ccccc3)cc2)S1
InChIInChI=1S/C25H22ClNO4S/c26-19-8-12-21(13-9-19)31-22(18-4-2-1-3-5-18)14-15-30-20-10-6-17(7-11-20)16-23-24(28)27-25(29)32-23/h1-13,22-23H,14-16H2,(H,27,28,29)/t22-,23?/m0/s1
InChIKeyFGXYHUMUGYXNOX-NQCNTLBGSA-N
MW467.97 g/mol
LogP5.82
Rot. Bonds9

About 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 127027728) has the molecular formula C25H22ClNO4S and a molecular weight of 467.97 g/mol. Its IUPAC name is 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID127027728
Molecular FormulaC25H22ClNO4S
Molecular Weight467.97 g/mol
Exact Mass467.10
IUPAC Name5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCC[C@H](Oc3ccc(Cl)cc3)c3ccccc3)cc2)S1
InChIInChI=1S/C25H22ClNO4S/c26-19-8-12-21(13-9-19)31-22(18-4-2-1-3-5-18)14-15-30-20-10-6-17(7-11-20)16-23-24(28)27-25(29)32-23/h1-13,22-23H,14-16H2,(H,27,28,29)/t22-,23?/m0/s1
InChIKeyFGXYHUMUGYXNOX-NQCNTLBGSA-N
XLogP5.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 127027728) is 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCC[C@H](Oc3ccc(Cl)cc3)c3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FGXYHUMUGYXNOX-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H22ClNO4S/c26-19-8-12-21(13-9-19)31-22(18-4-2-1-3-5-18)14-15-30-20-10-6-17(7-11-20)16-23-24(28)27-25(29)32-23/h1-13,22-23H,14-16H2,(H,27,28,29)/t22-,23?/m0/s1.
What are the key properties of 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 467.97 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 127027728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).