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

C17H19FN2O5S — CID 155485095

IUPAC5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H19FN2O5S/c1-10(2)5-6-25-12-4-3-11-7-14(21)17(16(18)13(11)8-12)20-9-15(22)19-26(20,23)24/h3-4,7-8,10,21H,5-6,9H2,1-2H3,(H,19,22)
InChIKeyUDCOSXQLRYRZIG-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.29
Rot. Bonds5

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

5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155485095) has the molecular formula C17H19FN2O5S and a molecular weight of 382.41 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155485095
Molecular FormulaC17H19FN2O5S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H19FN2O5S/c1-10(2)5-6-25-12-4-3-11-7-14(21)17(16(18)13(11)8-12)20-9-15(22)19-26(20,23)24/h3-4,7-8,10,21H,5-6,9H2,1-2H3,(H,19,22)
InChIKeyUDCOSXQLRYRZIG-UHFFFAOYSA-N
XLogP2.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
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-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155485095) is 5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UDCOSXQLRYRZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5S/c1-10(2)5-6-25-12-4-3-11-7-14(21)17(16(18)13(11)8-12)20-9-15(22)19-26(20,23)24/h3-4,7-8,10,21H,5-6,9H2,1-2H3,(H,19,22).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 382.41 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-[1-fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155485095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).