5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C11H12FN3O5S — CID 176856410

IUPAC5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(OC3CNC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C11H12FN3O5S/c12-10-8(20-6-3-13-4-6)2-1-7(16)11(10)15-5-9(17)14-21(15,18)19/h1-2,6,13,16H,3-5H2,(H,14,17)
InChIKeyZGKWZZHBFYXWCA-UHFFFAOYSA-N
MW317.30 g/mol
LogP-0.94
Rot. Bonds3

About 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 176856410) has the molecular formula C11H12FN3O5S and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID176856410
Molecular FormulaC11H12FN3O5S
Molecular Weight317.30 g/mol
Exact Mass317.05
IUPAC Name5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(OC3CNC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C11H12FN3O5S/c12-10-8(20-6-3-13-4-6)2-1-7(16)11(10)15-5-9(17)14-21(15,18)19/h1-2,6,13,16H,3-5H2,(H,14,17)
InChIKeyZGKWZZHBFYXWCA-UHFFFAOYSA-N
XLogP-0.94
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 176856410) is 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(OC3CNC3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ZGKWZZHBFYXWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O5S/c12-10-8(20-6-3-13-4-6)2-1-7(16)11(10)15-5-9(17)14-21(15,18)19/h1-2,6,13,16H,3-5H2,(H,14,17).
What are the key properties of 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 317.30 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 176856410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).