5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H20FN3O4S — CID 169242181

IUPAC5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCC1CNCC1Cc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C15H20FN3O4S/c1-2-10-6-17-7-11(10)3-9-4-12(16)15(13(20)5-9)19-8-14(21)18-24(19,22)23/h4-5,10-11,17,20H,2-3,6-8H2,1H3,(H,18,21)
InChIKeySQLKTSUHQSCFHD-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.50
Rot. Bonds4

About 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242181) has the molecular formula C15H20FN3O4S and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242181
Molecular FormulaC15H20FN3O4S
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCC1CNCC1Cc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C15H20FN3O4S/c1-2-10-6-17-7-11(10)3-9-4-12(16)15(13(20)5-9)19-8-14(21)18-24(19,22)23/h4-5,10-11,17,20H,2-3,6-8H2,1H3,(H,18,21)
InChIKeySQLKTSUHQSCFHD-UHFFFAOYSA-N
XLogP0.50
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242181) is 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCC1CNCC1Cc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1.
What is the InChIKey of 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is SQLKTSUHQSCFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4S/c1-2-10-6-17-7-11(10)3-9-4-12(16)15(13(20)5-9)19-8-14(21)18-24(19,22)23/h4-5,10-11,17,20H,2-3,6-8H2,1H3,(H,18,21).
What are the key properties of 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 357.41 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-ethylpyrrolidin-3-yl)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).