5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C24H25ClN2O6S — CID 21474698

IUPAC5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCC(COc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(COc2cccc(Cl)c2)OC1=O
InChIInChI=1S/C24H25ClN2O6S/c1-2-17(27-12-20(33-24(27)30)14-32-19-5-3-4-16(25)11-19)13-31-18-8-6-15(7-9-18)10-21-22(28)26-23(29)34-21/h3-9,11,17,20-21H,2,10,12-14H2,1H3,(H,26,28,29)
InChIKeyXDERTAHMEYPKHV-UHFFFAOYSA-N
MW504.99 g/mol
LogP4.29
Rot. Bonds10

About 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 21474698) has the molecular formula C24H25ClN2O6S and a molecular weight of 504.99 g/mol. Its IUPAC name is 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID21474698
Molecular FormulaC24H25ClN2O6S
Molecular Weight504.99 g/mol
Exact Mass504.11
IUPAC Name5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCC(COc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(COc2cccc(Cl)c2)OC1=O
InChIInChI=1S/C24H25ClN2O6S/c1-2-17(27-12-20(33-24(27)30)14-32-19-5-3-4-16(25)11-19)13-31-18-8-6-15(7-9-18)10-21-22(28)26-23(29)34-21/h3-9,11,17,20-21H,2,10,12-14H2,1H3,(H,26,28,29)
InChIKeyXDERTAHMEYPKHV-UHFFFAOYSA-N
XLogP4.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 21474698) is 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCC(COc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(COc2cccc(Cl)c2)OC1=O.
What is the InChIKey of 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XDERTAHMEYPKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O6S/c1-2-17(27-12-20(33-24(27)30)14-32-19-5-3-4-16(25)11-19)13-31-18-8-6-15(7-9-18)10-21-22(28)26-23(29)34-21/h3-9,11,17,20-21H,2,10,12-14H2,1H3,(H,26,28,29).
What are the key properties of 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 504.99 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[5-[(3-chlorophenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21474698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).