5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H26FN3O4S — CID 169242000

IUPAC5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCCCN1CCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C18H26FN3O4S/c1-2-3-4-6-21-7-5-13(11-21)8-14-9-15(19)18(16(23)10-14)22-12-17(24)20-27(22,25)26/h9-10,13,23H,2-8,11-12H2,1H3,(H,20,24)
InChIKeyFIONJSRIEWWQRM-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.77
Rot. Bonds7

About 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242000) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242000
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCCCN1CCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIInChI=1S/C18H26FN3O4S/c1-2-3-4-6-21-7-5-13(11-21)8-14-9-15(19)18(16(23)10-14)22-12-17(24)20-27(22,25)26/h9-10,13,23H,2-8,11-12H2,1H3,(H,20,24)
InChIKeyFIONJSRIEWWQRM-UHFFFAOYSA-N
XLogP1.77
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242000) is 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCCCCN1CCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is FIONJSRIEWWQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-2-3-4-6-21-7-5-13(11-21)8-14-9-15(19)18(16(23)10-14)22-12-17(24)20-27(22,25)26/h9-10,13,23H,2-8,11-12H2,1H3,(H,20,24).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 399.49 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[(1-pentylpyrrolidin-3-yl)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).