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

C14H16F3N3O4S — CID 169242073

IUPAC5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CCC(F)(F)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C14H16F3N3O4S/c15-10-5-9(1-3-19-4-2-14(16,17)8-19)6-11(21)13(10)20-7-12(22)18-25(20,23)24/h5-6,21H,1-4,7-8H2,(H,18,22)
InChIKeyOAHCCDZHYNBQNW-UHFFFAOYSA-N
MW379.36 g/mol
LogP0.60
Rot. Bonds4

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

5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242073) has the molecular formula C14H16F3N3O4S and a molecular weight of 379.36 g/mol. Its IUPAC name is 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242073
Molecular FormulaC14H16F3N3O4S
Molecular Weight379.36 g/mol
Exact Mass379.08
IUPAC Name5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CCC(F)(F)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C14H16F3N3O4S/c15-10-5-9(1-3-19-4-2-14(16,17)8-19)6-11(21)13(10)20-7-12(22)18-25(20,23)24/h5-6,21H,1-4,7-8H2,(H,18,22)
InChIKeyOAHCCDZHYNBQNW-UHFFFAOYSA-N
XLogP0.60
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242073) is 5-[4-[2-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CCN3CCC(F)(F)C3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is OAHCCDZHYNBQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4S/c15-10-5-9(1-3-19-4-2-14(16,17)8-19)6-11(21)13(10)20-7-12(22)18-25(20,23)24/h5-6,21H,1-4,7-8H2,(H,18,22).
What are the key properties of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 379.36 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).