4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

C20H17FN2O5S — CID 67694319

IUPAC4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCN3COc4ccc(F)cc4C3=O)cc2)C(=O)S1
InChIInChI=1S/C20H17FN2O5S/c21-13-3-6-17-15(10-13)18(24)23(11-28-17)7-8-27-14-4-1-12(2-5-14)9-16-19(25)29-20(26)22-16/h1-6,10,16H,7-9,11H2,(H,22,26)
InChIKeyLYDHSGRKTVOFJJ-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.59
Rot. Bonds6

About 4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 67694319) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID67694319
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Name4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCN3COc4ccc(F)cc4C3=O)cc2)C(=O)S1
InChIInChI=1S/C20H17FN2O5S/c21-13-3-6-17-15(10-13)18(24)23(11-28-17)7-8-27-14-4-1-12(2-5-14)9-16-19(25)29-20(26)22-16/h1-6,10,16H,7-9,11H2,(H,22,26)
InChIKeyLYDHSGRKTVOFJJ-UHFFFAOYSA-N
XLogP2.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.59
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 4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 67694319) is 4-[[4-[2-(6-fluoro-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-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2ccc(OCCN3COc4ccc(F)cc4C3=O)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is LYDHSGRKTVOFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c21-13-3-6-17-15(10-13)18(24)23(11-28-17)7-8-27-14-4-1-12(2-5-14)9-16-19(25)29-20(26)22-16/h1-6,10,16H,7-9,11H2,(H,22,26).
What are the key properties of 4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 416.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(6-fluoro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67694319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).