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

C17H19FN2O6S — CID 155103226

IUPAC5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H19FN2O6S/c1-17(2,23)5-6-26-11-4-3-10-7-13(21)16(15(18)12(10)8-11)20-9-14(22)19-27(20,24)25/h3-4,7-8,21,23H,5-6,9H2,1-2H3,(H,19,22)
InChIKeyKJYRSQLWJMEJNM-UHFFFAOYSA-N
MW398.41 g/mol
LogP1.41
Rot. Bonds5

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

5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103226) has the molecular formula C17H19FN2O6S and a molecular weight of 398.41 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103226
Molecular FormulaC17H19FN2O6S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H19FN2O6S/c1-17(2,23)5-6-26-11-4-3-10-7-13(21)16(15(18)12(10)8-11)20-9-14(22)19-27(20,24)25/h3-4,7-8,21,23H,5-6,9H2,1-2H3,(H,19,22)
InChIKeyKJYRSQLWJMEJNM-UHFFFAOYSA-N
XLogP1.41
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-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-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103226) is 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-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-hydroxy-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-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KJYRSQLWJMEJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O6S/c1-17(2,23)5-6-26-11-4-3-10-7-13(21)16(15(18)12(10)8-11)20-9-14(22)19-27(20,24)25/h3-4,7-8,21,23H,5-6,9H2,1-2H3,(H,19,22).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 398.41 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).