5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C13H12FN5O5S — CID 171087983

IUPAC5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3cnc(NC4COC4)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C13H12FN5O5S/c14-10-11-6(2-15-13(17-11)16-7-4-24-5-7)1-8(20)12(10)19-3-9(21)18-25(19,22)23/h1-2,7,20H,3-5H2,(H,18,21)(H,15,16,17)
InChIKeyOYXPZLWGOPDOGV-UHFFFAOYSA-N
MW369.33 g/mol
LogP-0.53
Rot. Bonds3

About 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171087983) has the molecular formula C13H12FN5O5S and a molecular weight of 369.33 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171087983
Molecular FormulaC13H12FN5O5S
Molecular Weight369.33 g/mol
Exact Mass369.05
IUPAC Name5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3cnc(NC4COC4)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C13H12FN5O5S/c14-10-11-6(2-15-13(17-11)16-7-4-24-5-7)1-8(20)12(10)19-3-9(21)18-25(19,22)23/h1-2,7,20H,3-5H2,(H,18,21)(H,15,16,17)
InChIKeyOYXPZLWGOPDOGV-UHFFFAOYSA-N
XLogP-0.53
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(ethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087980
5-[8-fluoro-6-hydroxy-2-(oxetan-3-yloxy)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087898
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-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087977
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
5-(9-fluoro-7-hydroxybenzo[e][1]benzofuran-8-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 146992669
5-[(7S)-7-(ethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509520
[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]carbamic acid
CID 156508089
5-[3-(cyclopentylamino)-1-cyclopropyl-5-fluoro-7-hydroxy-2-oxoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 165122506
5-[3-[(cyclohexylamino)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119988
5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901078

Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171087983) is 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3cnc(NC4COC4)nc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is OYXPZLWGOPDOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O5S/c14-10-11-6(2-15-13(17-11)16-7-4-24-5-7)1-8(20)12(10)19-3-9(21)18-25(19,22)23/h1-2,7,20H,3-5H2,(H,18,21)(H,15,16,17).
What are the key properties of 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 369.33 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171087983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).