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

C17H13FN2O5S2 — CID 155484908

IUPAC5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(-c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)s1
InChIInChI=1S/C17H13FN2O5S2/c1-25-15-5-4-13(26-15)10-3-2-9-7-12(21)17(16(18)11(9)6-10)20-8-14(22)19-27(20,23)24/h2-7,21H,8H2,1H3,(H,19,22)
InChIKeyHFRNHWBFUMODRG-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.60
Rot. Bonds3

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

5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155484908) has the molecular formula C17H13FN2O5S2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155484908
Molecular FormulaC17H13FN2O5S2
Molecular Weight408.43 g/mol
Exact Mass408.02
IUPAC Name5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(-c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)s1
InChIInChI=1S/C17H13FN2O5S2/c1-25-15-5-4-13(26-15)10-3-2-9-7-12(21)17(16(18)11(9)6-10)20-8-14(22)19-27(20,23)24/h2-7,21H,8H2,1H3,(H,19,22)
InChIKeyHFRNHWBFUMODRG-UHFFFAOYSA-N
XLogP2.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.60
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-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155484908) is 5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1ccc(-c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)s1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HFRNHWBFUMODRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O5S2/c1-25-15-5-4-13(26-15)10-3-2-9-7-12(21)17(16(18)11(9)6-10)20-8-14(22)19-27(20,23)24/h2-7,21H,8H2,1H3,(H,19,22).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 408.43 g/mol, XLogP of 2.60, 3 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-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155484908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).