5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H19FN2O6S — CID 153379917

IUPAC5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCC4CCCOC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C18H19FN2O6S/c19-17-14-7-13(27-10-11-2-1-5-26-9-11)4-3-12(14)6-15(22)18(17)21-8-16(23)20-28(21,24)25/h3-4,6-7,11,22H,1-2,5,8-10H2,(H,20,23)
InChIKeyBHZHAOCIWPBRDK-UHFFFAOYSA-N
MW410.42 g/mol
LogP1.67
Rot. Bonds4

About 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 153379917) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID153379917
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCC4CCCOC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C18H19FN2O6S/c19-17-14-7-13(27-10-11-2-1-5-26-9-11)4-3-12(14)6-15(22)18(17)21-8-16(23)20-28(21,24)25/h3-4,6-7,11,22H,1-2,5,8-10H2,(H,20,23)
InChIKeyBHZHAOCIWPBRDK-UHFFFAOYSA-N
XLogP1.67
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 153379917) is 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(OCC4CCCOC4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is BHZHAOCIWPBRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c19-17-14-7-13(27-10-11-2-1-5-26-9-11)4-3-12(14)6-15(22)18(17)21-8-16(23)20-28(21,24)25/h3-4,6-7,11,22H,1-2,5,8-10H2,(H,20,23).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 410.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 153379917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).