4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

C24H24N2O6S — CID 67694204

IUPAC4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCCCC(=O)C1Oc2ccccc2C(=O)N1CCOc1ccc(CC2NC(=O)SC2=O)cc1
InChIInChI=1S/C24H24N2O6S/c1-2-5-19(27)22-26(21(28)17-6-3-4-7-20(17)32-22)12-13-31-16-10-8-15(9-11-16)14-18-23(29)33-24(30)25-18/h3-4,6-11,18,22H,2,5,12-14H2,1H3,(H,25,30)
InChIKeyDSARETUBOMMVNE-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.19
Rot. Bonds9

About 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 67694204) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID67694204
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCCCC(=O)C1Oc2ccccc2C(=O)N1CCOc1ccc(CC2NC(=O)SC2=O)cc1
InChIInChI=1S/C24H24N2O6S/c1-2-5-19(27)22-26(21(28)17-6-3-4-7-20(17)32-22)12-13-31-16-10-8-15(9-11-16)14-18-23(29)33-24(30)25-18/h3-4,6-11,18,22H,2,5,12-14H2,1H3,(H,25,30)
InChIKeyDSARETUBOMMVNE-UHFFFAOYSA-N
XLogP3.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.19
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 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 67694204) is 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is CCCC(=O)C1Oc2ccccc2C(=O)N1CCOc1ccc(CC2NC(=O)SC2=O)cc1.
What is the InChIKey of 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is DSARETUBOMMVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-2-5-19(27)22-26(21(28)17-6-3-4-7-20(17)32-22)12-13-31-16-10-8-15(9-11-16)14-18-23(29)33-24(30)25-18/h3-4,6-11,18,22H,2,5,12-14H2,1H3,(H,25,30).
What are the key properties of 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 468.53 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-butanoyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67694204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).