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

C17H24FN3O4S — CID 169242001

IUPAC5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CC1CCN(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C17H24FN3O4S/c1-11(2)5-12-3-4-20(8-12)9-13-6-14(18)17(15(22)7-13)21-10-16(23)19-26(21,24)25/h6-7,11-12,22H,3-5,8-10H2,1-2H3,(H,19,23)
InChIKeyXDRYDYZYAAASQK-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.58
Rot. Bonds5

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

5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242001) has the molecular formula C17H24FN3O4S and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242001
Molecular FormulaC17H24FN3O4S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CC1CCN(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C17H24FN3O4S/c1-11(2)5-12-3-4-20(8-12)9-13-6-14(18)17(15(22)7-13)21-10-16(23)19-26(21,24)25/h6-7,11-12,22H,3-5,8-10H2,1-2H3,(H,19,23)
InChIKeyXDRYDYZYAAASQK-UHFFFAOYSA-N
XLogP1.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.58
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-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242001) is 5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CC1CCN(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XDRYDYZYAAASQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4S/c1-11(2)5-12-3-4-20(8-12)9-13-6-14(18)17(15(22)7-13)21-10-16(23)19-26(21,24)25/h6-7,11-12,22H,3-5,8-10H2,1-2H3,(H,19,23).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 385.46 g/mol, XLogP of 1.58, 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-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).