5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C15H16FN5O3S2 — CID 165122504

IUPAC5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCSN1CC(Nc2ccc3cc(O)c(N4CC(=O)NS4=O)c(F)c3n2)C1
InChIInChI=1S/C15H16FN5O3S2/c1-25-20-5-9(6-20)17-11-3-2-8-4-10(22)15(13(16)14(8)18-11)21-7-12(23)19-26(21)24/h2-4,9,22H,5-7H2,1H3,(H,17,18)(H,19,23)
InChIKeyQFKOBOQGODEUHF-UHFFFAOYSA-N
MW397.46 g/mol
LogP0.97
Rot. Bonds4

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

5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 165122504) has the molecular formula C15H16FN5O3S2 and a molecular weight of 397.46 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID165122504
Molecular FormulaC15H16FN5O3S2
Molecular Weight397.46 g/mol
Exact Mass397.07
IUPAC Name5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCSN1CC(Nc2ccc3cc(O)c(N4CC(=O)NS4=O)c(F)c3n2)C1
InChIInChI=1S/C15H16FN5O3S2/c1-25-20-5-9(6-20)17-11-3-2-8-4-10(22)15(13(16)14(8)18-11)21-7-12(23)19-26(21)24/h2-4,9,22H,5-7H2,1H3,(H,17,18)(H,19,23)
InChIKeyQFKOBOQGODEUHF-UHFFFAOYSA-N
XLogP0.97
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 165122504) is 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is CSN1CC(Nc2ccc3cc(O)c(N4CC(=O)NS4=O)c(F)c3n2)C1.
What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QFKOBOQGODEUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O3S2/c1-25-20-5-9(6-20)17-11-3-2-8-4-10(22)15(13(16)14(8)18-11)21-7-12(23)19-26(21)24/h2-4,9,22H,5-7H2,1H3,(H,17,18)(H,19,23).
What are the key properties of 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 397.46 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-6-hydroxy-2-[(1-methylsulfanylazetidin-3-yl)amino]quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 165122504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).