5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C12H9F3N4O5S — CID 171087977

IUPAC5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3cnc(OCC(F)F)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C12H9F3N4O5S/c13-7(14)4-24-12-16-2-5-1-6(20)11(9(15)10(5)17-12)19-3-8(21)18-25(19,22)23/h1-2,7,20H,3-4H2,(H,18,21)
InChIKeySEAOQPAXININPO-UHFFFAOYSA-N
MW378.29 g/mol
LogP0.30
Rot. Bonds4

About 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171087977) has the molecular formula C12H9F3N4O5S and a molecular weight of 378.29 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171087977
Molecular FormulaC12H9F3N4O5S
Molecular Weight378.29 g/mol
Exact Mass378.02
IUPAC Name5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3cnc(OCC(F)F)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C12H9F3N4O5S/c13-7(14)4-24-12-16-2-5-1-6(20)11(9(15)10(5)17-12)19-3-8(21)18-25(19,22)23/h1-2,7,20H,3-4H2,(H,18,21)
InChIKeySEAOQPAXININPO-UHFFFAOYSA-N
XLogP0.30
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171087977) is 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3cnc(OCC(F)F)nc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is SEAOQPAXININPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O5S/c13-7(14)4-24-12-16-2-5-1-6(20)11(9(15)10(5)17-12)19-3-8(21)18-25(19,22)23/h1-2,7,20H,3-4H2,(H,18,21).
What are the key properties of 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 378.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171087977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).