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

C22H19FN2O5S — CID 87821054

IUPAC5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(O)c1cc(CN2C(=O)COc3ccc(C=C4SC(=O)NC4=O)cc32)ccc1F
InChIInChI=1S/C22H19FN2O5S/c1-22(2,29)14-7-13(3-5-15(14)23)10-25-16-8-12(4-6-17(16)30-11-19(25)26)9-18-20(27)24-21(28)31-18/h3-9,29H,10-11H2,1-2H3,(H,24,27,28)
InChIKeyCAZIRYQJXUBOGA-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.30
Rot. Bonds4

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

5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87821054) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87821054
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(O)c1cc(CN2C(=O)COc3ccc(C=C4SC(=O)NC4=O)cc32)ccc1F
InChIInChI=1S/C22H19FN2O5S/c1-22(2,29)14-7-13(3-5-15(14)23)10-25-16-8-12(4-6-17(16)30-11-19(25)26)9-18-20(27)24-21(28)31-18/h3-9,29H,10-11H2,1-2H3,(H,24,27,28)
InChIKeyCAZIRYQJXUBOGA-UHFFFAOYSA-N
XLogP3.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87821054) is 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)(O)c1cc(CN2C(=O)COc3ccc(C=C4SC(=O)NC4=O)cc32)ccc1F.
What is the InChIKey of 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CAZIRYQJXUBOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-22(2,29)14-7-13(3-5-15(14)23)10-25-16-8-12(4-6-17(16)30-11-19(25)26)9-18-20(27)24-21(28)31-18/h3-9,29H,10-11H2,1-2H3,(H,24,27,28).
What are the key properties of 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 442.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87821054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).