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

C12H12FN5O4S — CID 171087980

IUPAC5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCNc1ncc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1
InChIInChI=1S/C12H12FN5O4S/c1-2-14-12-15-4-6-3-7(19)11(9(13)10(6)16-12)18-5-8(20)17-23(18,21)22/h3-4,19H,2,5H2,1H3,(H,17,20)(H,14,15,16)
InChIKeyAJXYGRLHWUBWMJ-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.09
Rot. Bonds3

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

5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171087980) has the molecular formula C12H12FN5O4S and a molecular weight of 341.32 g/mol. Its IUPAC name is 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171087980
Molecular FormulaC12H12FN5O4S
Molecular Weight341.32 g/mol
Exact Mass341.06
IUPAC Name5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCNc1ncc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1
InChIInChI=1S/C12H12FN5O4S/c1-2-14-12-15-4-6-3-7(19)11(9(13)10(6)16-12)18-5-8(20)17-23(18,21)22/h3-4,19H,2,5H2,1H3,(H,17,20)(H,14,15,16)
InChIKeyAJXYGRLHWUBWMJ-UHFFFAOYSA-N
XLogP0.09
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171087980) is 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCNc1ncc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1.
What is the InChIKey of 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AJXYGRLHWUBWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O4S/c1-2-14-12-15-4-6-3-7(19)11(9(13)10(6)16-12)18-5-8(20)17-23(18,21)22/h3-4,19H,2,5H2,1H3,(H,17,20)(H,14,15,16).
What are the key properties of 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 341.32 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171087980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).