5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H15F3N2O5S — CID 155485084

IUPAC5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCCC4CC4(F)F)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C17H15F3N2O5S/c18-15-12-6-11(27-4-3-10-7-17(10,19)20)2-1-9(12)5-13(23)16(15)22-8-14(24)21-28(22,25)26/h1-2,5-6,10,23H,3-4,7-8H2,(H,21,24)
InChIKeyNPMGFSKWFRNUOR-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.29
Rot. Bonds5

About 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155485084) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155485084
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCCC4CC4(F)F)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C17H15F3N2O5S/c18-15-12-6-11(27-4-3-10-7-17(10,19)20)2-1-9(12)5-13(23)16(15)22-8-14(24)21-28(22,25)26/h1-2,5-6,10,23H,3-4,7-8H2,(H,21,24)
InChIKeyNPMGFSKWFRNUOR-UHFFFAOYSA-N
XLogP2.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155485084) is 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(OCCC4CC4(F)F)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is NPMGFSKWFRNUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c18-15-12-6-11(27-4-3-10-7-17(10,19)20)2-1-9(12)5-13(23)16(15)22-8-14(24)21-28(22,25)26/h1-2,5-6,10,23H,3-4,7-8H2,(H,21,24).
What are the key properties of 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 416.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-(2,2-difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155485084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).