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

C18H26FN3O4S — CID 169241978

IUPAC5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CN1CCCC1CCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C18H26FN3O4S/c1-12(2)10-21-7-3-4-14(21)6-5-13-8-15(19)18(16(23)9-13)22-11-17(24)20-27(22,25)26/h8-9,12,14,23H,3-7,10-11H2,1-2H3,(H,20,24)
InChIKeyOPYJNQQKLKLCKC-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.77
Rot. Bonds6

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

5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169241978) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169241978
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CN1CCCC1CCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C18H26FN3O4S/c1-12(2)10-21-7-3-4-14(21)6-5-13-8-15(19)18(16(23)9-13)22-11-17(24)20-27(22,25)26/h8-9,12,14,23H,3-7,10-11H2,1-2H3,(H,20,24)
InChIKeyOPYJNQQKLKLCKC-UHFFFAOYSA-N
XLogP1.77
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.77
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-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169241978) is 5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-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-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CN1CCCC1CCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is OPYJNQQKLKLCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-12(2)10-21-7-3-4-14(21)6-5-13-8-15(19)18(16(23)9-13)22-11-17(24)20-27(22,25)26/h8-9,12,14,23H,3-7,10-11H2,1-2H3,(H,20,24).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[2-[1-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 399.49 g/mol, XLogP of 1.77, 6 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-(2-methylpropyl)pyrrolidin-2-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169241978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).