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

C16H22FN3O4S — CID 169242061

IUPAC5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC[C@@H]1CCN(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C16H22FN3O4S/c1-2-11-3-5-19(9-11)6-4-12-7-13(17)16(14(21)8-12)20-10-15(22)18-25(20,23)24/h7-8,11,21H,2-6,9-10H2,1H3,(H,18,22)/t11-/m1/s1
InChIKeyXUXBACQLMYJEOX-LLVKDONJSA-N
MW371.43 g/mol
LogP0.99
Rot. Bonds5

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

5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242061) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242061
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC[C@@H]1CCN(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C16H22FN3O4S/c1-2-11-3-5-19(9-11)6-4-12-7-13(17)16(14(21)8-12)20-10-15(22)18-25(20,23)24/h7-8,11,21H,2-6,9-10H2,1H3,(H,18,22)/t11-/m1/s1
InChIKeyXUXBACQLMYJEOX-LLVKDONJSA-N
XLogP0.99
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242061) is 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC[C@@H]1CCN(CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1.
What is the InChIKey of 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XUXBACQLMYJEOX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-2-11-3-5-19(9-11)6-4-12-7-13(17)16(14(21)8-12)20-10-15(22)18-25(20,23)24/h7-8,11,21H,2-6,9-10H2,1H3,(H,18,22)/t11-/m1/s1.
What are the key properties of 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 371.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).