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

C20H18N2O5S — CID 10862709

IUPAC5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCN3OCc4ccccc4C3=O)cc2)S1
InChIInChI=1S/C20H18N2O5S/c23-18-17(28-20(25)21-18)11-13-5-7-15(8-6-13)26-10-9-22-19(24)16-4-2-1-3-14(16)12-27-22/h1-8,17H,9-12H2,(H,21,23,25)
InChIKeyGMLMDFUMTKVQKN-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.55
Rot. Bonds6

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

5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10862709) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10862709
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCN3OCc4ccccc4C3=O)cc2)S1
InChIInChI=1S/C20H18N2O5S/c23-18-17(28-20(25)21-18)11-13-5-7-15(8-6-13)26-10-9-22-19(24)16-4-2-1-3-14(16)12-27-22/h1-8,17H,9-12H2,(H,21,23,25)
InChIKeyGMLMDFUMTKVQKN-UHFFFAOYSA-N
XLogP2.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10862709) is 5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCN3OCc4ccccc4C3=O)cc2)S1.
What is the InChIKey of 5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GMLMDFUMTKVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-18-17(28-20(25)21-18)11-13-5-7-15(8-6-13)26-10-9-22-19(24)16-4-2-1-3-14(16)12-27-22/h1-8,17H,9-12H2,(H,21,23,25).
What are the key properties of 5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-oxo-1H-2,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10862709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).