5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C14H9FN2O5S — CID 146992669

IUPAC5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc4occc4c3c2F)S(=O)(=O)N1
InChIInChI=1S/C14H9FN2O5S/c15-13-12-7(1-2-10-8(12)3-4-22-10)5-9(18)14(13)17-6-11(19)16-23(17,20)21/h1-5,18H,6H2,(H,16,19)
InChIKeyAQMMTKIWGYKERN-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.61
Rot. Bonds1

About 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 146992669) has the molecular formula C14H9FN2O5S and a molecular weight of 336.30 g/mol. Its IUPAC name is 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID146992669
Molecular FormulaC14H9FN2O5S
Molecular Weight336.30 g/mol
Exact Mass336.02
IUPAC Name5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc4occc4c3c2F)S(=O)(=O)N1
InChIInChI=1S/C14H9FN2O5S/c15-13-12-7(1-2-10-8(12)3-4-22-10)5-9(18)14(13)17-6-11(19)16-23(17,20)21/h1-5,18H,6H2,(H,16,19)
InChIKeyAQMMTKIWGYKERN-UHFFFAOYSA-N
XLogP1.61
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 146992669) is 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc4occc4c3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AQMMTKIWGYKERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O5S/c15-13-12-7(1-2-10-8(12)3-4-22-10)5-9(18)14(13)17-6-11(19)16-23(17,20)21/h1-5,18H,6H2,(H,16,19).
What are the key properties of 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 336.30 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 146992669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).