5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H17F4N3O4S — CID 169242045

IUPAC5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CC(CC(F)(F)F)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H17F4N3O4S/c16-11-3-9(1-2-21-6-10(7-21)5-15(17,18)19)4-12(23)14(11)22-8-13(24)20-27(22,25)26/h3-4,10,23H,1-2,5-8H2,(H,20,24)
InChIKeyLWBOATFZTRSLJY-UHFFFAOYSA-N
MW411.38 g/mol
LogP1.14
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242045) has the molecular formula C15H17F4N3O4S and a molecular weight of 411.38 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242045
Molecular FormulaC15H17F4N3O4S
Molecular Weight411.38 g/mol
Exact Mass411.09
IUPAC Name5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CC(CC(F)(F)F)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H17F4N3O4S/c16-11-3-9(1-2-21-6-10(7-21)5-15(17,18)19)4-12(23)14(11)22-8-13(24)20-27(22,25)26/h3-4,10,23H,1-2,5-8H2,(H,20,24)
InChIKeyLWBOATFZTRSLJY-UHFFFAOYSA-N
XLogP1.14
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242045) is 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CCN3CC(CC(F)(F)F)C3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is LWBOATFZTRSLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3O4S/c16-11-3-9(1-2-21-6-10(7-21)5-15(17,18)19)4-12(23)14(11)22-8-13(24)20-27(22,25)26/h3-4,10,23H,1-2,5-8H2,(H,20,24).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 411.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[2-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).