5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C13H11FN4O4S — CID 168900782

IUPAC5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ncc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1
InChIInChI=1S/C13H11FN4O4S/c1-22-13-15-4-7(5-16-13)8-2-3-9(19)12(11(8)14)18-6-10(20)17-23(18)21/h2-5,19H,6H2,1H3,(H,17,20)
InChIKeyLKGPEJALEOMTSD-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.51
Rot. Bonds3

About 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900782) has the molecular formula C13H11FN4O4S and a molecular weight of 338.32 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900782
Molecular FormulaC13H11FN4O4S
Molecular Weight338.32 g/mol
Exact Mass338.05
IUPAC Name5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ncc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1
InChIInChI=1S/C13H11FN4O4S/c1-22-13-15-4-7(5-16-13)8-2-3-9(19)12(11(8)14)18-6-10(20)17-23(18)21/h2-5,19H,6H2,1H3,(H,17,20)
InChIKeyLKGPEJALEOMTSD-UHFFFAOYSA-N
XLogP0.51
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900782) is 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is COc1ncc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is LKGPEJALEOMTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O4S/c1-22-13-15-4-7(5-16-13)8-2-3-9(19)12(11(8)14)18-6-10(20)17-23(18)21/h2-5,19H,6H2,1H3,(H,17,20).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 338.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-(2-methoxypyrimidin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).