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

C13H9FN6O4S — CID 174320768

IUPAC5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3cnc(-c4ccn[nH]4)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C13H9FN6O4S/c14-10-11-6(4-15-13(17-11)7-1-2-16-18-7)3-8(21)12(10)20-5-9(22)19-25(20,23)24/h1-4,21H,5H2,(H,16,18)(H,19,22)
InChIKeyQCJOLBOYEGYAJV-UHFFFAOYSA-N
MW364.32 g/mol
LogP0.05
Rot. Bonds2

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

5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 174320768) has the molecular formula C13H9FN6O4S and a molecular weight of 364.32 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID174320768
Molecular FormulaC13H9FN6O4S
Molecular Weight364.32 g/mol
Exact Mass364.04
IUPAC Name5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3cnc(-c4ccn[nH]4)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C13H9FN6O4S/c14-10-11-6(4-15-13(17-11)7-1-2-16-18-7)3-8(21)12(10)20-5-9(22)19-25(20,23)24/h1-4,21H,5H2,(H,16,18)(H,19,22)
InChIKeyQCJOLBOYEGYAJV-UHFFFAOYSA-N
XLogP0.05
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087929
5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087977
5-[8-fluoro-6-hydroxy-2-(oxetan-3-ylamino)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087983
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-(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-[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-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrazol-5-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901079
5-(2-fluoro-6-hydroxy-4-pyridin-4-ylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119922
5-[(7S)-7-amino-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 176509508
[5-fluoro-7-hydroxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]carbamic acid
CID 156508089
5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155346481
5-[2-fluoro-6-hydroxy-3-(3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900958

Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 174320768) is 5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3cnc(-c4ccn[nH]4)nc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QCJOLBOYEGYAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN6O4S/c14-10-11-6(4-15-13(17-11)7-1-2-16-18-7)3-8(21)12(10)20-5-9(22)19-25(20,23)24/h1-4,21H,5H2,(H,16,18)(H,19,22).
What are the key properties of 5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[8-fluoro-6-hydroxy-2-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 364.32 g/mol, XLogP of 0.05, 2 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-(1H-pyrazol-5-yl)quinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 174320768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).