5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H19FN4O4S — CID 165122662

IUPAC5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCNc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1
InChIInChI=1S/C16H19FN4O4S/c1-9(2)5-6-18-12-4-3-10-7-11(22)16(14(17)15(10)19-12)21-8-13(23)20-26(21,24)25/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyWWIRWJVCHXEHJK-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.72
Rot. Bonds5

About 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 165122662) has the molecular formula C16H19FN4O4S and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID165122662
Molecular FormulaC16H19FN4O4S
Molecular Weight382.42 g/mol
Exact Mass382.11
IUPAC Name5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCNc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1
InChIInChI=1S/C16H19FN4O4S/c1-9(2)5-6-18-12-4-3-10-7-11(22)16(14(17)15(10)19-12)21-8-13(23)20-26(21,24)25/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyWWIRWJVCHXEHJK-UHFFFAOYSA-N
XLogP1.72
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 165122662) is 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCNc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1.
What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WWIRWJVCHXEHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4S/c1-9(2)5-6-18-12-4-3-10-7-11(22)16(14(17)15(10)19-12)21-8-13(23)20-26(21,24)25/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,19)(H,20,23).
What are the key properties of 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 382.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-6-hydroxy-2-(3-methylbutylamino)quinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 165122662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).