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

C16H13F3N2O5S — CID 155485010

IUPAC5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCC4CC4(F)F)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C16H13F3N2O5S/c17-14-11-4-10(26-7-9-5-16(9,18)19)2-1-8(11)3-12(22)15(14)21-6-13(23)20-27(21,24)25/h1-4,9,22H,5-7H2,(H,20,23)
InChIKeyODRMRZRUGRSFDL-UHFFFAOYSA-N
MW402.35 g/mol
LogP1.90
Rot. Bonds4

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

5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155485010) has the molecular formula C16H13F3N2O5S and a molecular weight of 402.35 g/mol. Its IUPAC name is 5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155485010
Molecular FormulaC16H13F3N2O5S
Molecular Weight402.35 g/mol
Exact Mass402.05
IUPAC Name5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCC4CC4(F)F)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C16H13F3N2O5S/c17-14-11-4-10(26-7-9-5-16(9,18)19)2-1-8(11)3-12(22)15(14)21-6-13(23)20-27(21,24)25/h1-4,9,22H,5-7H2,(H,20,23)
InChIKeyODRMRZRUGRSFDL-UHFFFAOYSA-N
XLogP1.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.90
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-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155485010) is 5-[7-[(2,2-difluorocyclopropyl)methoxy]-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-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(OCC4CC4(F)F)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ODRMRZRUGRSFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O5S/c17-14-11-4-10(26-7-9-5-16(9,18)19)2-1-8(11)3-12(22)15(14)21-6-13(23)20-27(21,24)25/h1-4,9,22H,5-7H2,(H,20,23).
What are the key properties of 5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 402.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(2,2-difluorocyclopropyl)methoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155485010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).