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

C19H28FN3O4S — CID 169242035

IUPAC5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCN1CCC(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C19H28FN3O4S/c1-13(2)5-7-22-8-6-14(11-22)3-4-15-9-16(20)19(17(24)10-15)23-12-18(25)21-28(23,26)27/h9-10,13-14,24H,3-8,11-12H2,1-2H3,(H,21,25)
InChIKeyYPXXWFRGQJJXSU-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.01
Rot. Bonds7

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

5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242035) has the molecular formula C19H28FN3O4S and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242035
Molecular FormulaC19H28FN3O4S
Molecular Weight413.52 g/mol
Exact Mass413.18
IUPAC Name5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCN1CCC(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C19H28FN3O4S/c1-13(2)5-7-22-8-6-14(11-22)3-4-15-9-16(20)19(17(24)10-15)23-12-18(25)21-28(23,26)27/h9-10,13-14,24H,3-8,11-12H2,1-2H3,(H,21,25)
InChIKeyYPXXWFRGQJJXSU-UHFFFAOYSA-N
XLogP2.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.01
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-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242035) is 5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-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-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCN1CCC(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YPXXWFRGQJJXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O4S/c1-13(2)5-7-22-8-6-14(11-22)3-4-15-9-16(20)19(17(24)10-15)23-12-18(25)21-28(23,26)27/h9-10,13-14,24H,3-8,11-12H2,1-2H3,(H,21,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 413.52 g/mol, XLogP of 2.01, 7 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-[1-(3-methylbutyl)pyrrolidin-3-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).