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

C17H20FN3O4S — CID 155103439

IUPAC5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCNc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H20FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h3-4,7-8,10,19,22H,5-6,9H2,1-2H3,(H,20,23)
InChIKeyOVYWWJABXJBQBX-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.32
Rot. Bonds5

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

5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103439) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103439
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCNc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H20FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h3-4,7-8,10,19,22H,5-6,9H2,1-2H3,(H,20,23)
InChIKeyOVYWWJABXJBQBX-UHFFFAOYSA-N
XLogP2.32
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103439) is 5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)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-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCNc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is OVYWWJABXJBQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h3-4,7-8,10,19,22H,5-6,9H2,1-2H3,(H,20,23).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 381.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).