5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H14FN3O6S2 — CID 165122718

IUPAC5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(C4=CCS(=O)(=O)CC4)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C16H14FN3O6S2/c17-14-15-10(1-2-11(18-15)9-3-5-27(23,24)6-4-9)7-12(21)16(14)20-8-13(22)19-28(20,25)26/h1-3,7,21H,4-6,8H2,(H,19,22)
InChIKeyIADWCCNJXGMIMW-UHFFFAOYSA-N
MW427.44 g/mol
LogP0.46
Rot. Bonds2

About 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 165122718) has the molecular formula C16H14FN3O6S2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID165122718
Molecular FormulaC16H14FN3O6S2
Molecular Weight427.44 g/mol
Exact Mass427.03
IUPAC Name5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(C4=CCS(=O)(=O)CC4)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C16H14FN3O6S2/c17-14-15-10(1-2-11(18-15)9-3-5-27(23,24)6-4-9)7-12(21)16(14)20-8-13(22)19-28(20,25)26/h1-3,7,21H,4-6,8H2,(H,19,22)
InChIKeyIADWCCNJXGMIMW-UHFFFAOYSA-N
XLogP0.46
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[2-(1-cyclopropylsulfonyl-2,5-dihydropyrrol-3-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 165122577
5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087977
5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087929
5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 174320768
5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087980
5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 146992669
5-[8-fluoro-6-hydroxy-2-(oxetan-3-yloxy)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087898
5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087983
5-[1-fluoro-3-hydroxy-7-(5-methoxythiophen-2-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155484908
5-[1-fluoro-3-hydroxy-7-(2-hydroxypropoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485028
5-[1-fluoro-3-hydroxy-7-[(4R)-4-hydroxypentyl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155484905
5-(2-fluoro-6-hydroxy-4-pyridin-4-ylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119922

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 165122718) is 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(C4=CCS(=O)(=O)CC4)nc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is IADWCCNJXGMIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O6S2/c17-14-15-10(1-2-11(18-15)9-3-5-27(23,24)6-4-9)7-12(21)16(14)20-8-13(22)19-28(20,25)26/h1-3,7,21H,4-6,8H2,(H,19,22).
What are the key properties of 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 427.44 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 165122718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).