5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H12FN5O5S — CID 170337924

IUPAC5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(Nc3nc4ccccc4c(=O)[nH]3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H12FN5O5S/c17-10-5-8(6-12(23)14(10)22-7-13(24)21-28(22,26)27)18-16-19-11-4-2-1-3-9(11)15(25)20-16/h1-6,23H,7H2,(H,21,24)(H2,18,19,20,25)
InChIKeyUDSXJTKWZLWBQR-UHFFFAOYSA-N
MW405.37 g/mol
LogP0.69
Rot. Bonds3

About 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170337924) has the molecular formula C16H12FN5O5S and a molecular weight of 405.37 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170337924
Molecular FormulaC16H12FN5O5S
Molecular Weight405.37 g/mol
Exact Mass405.05
IUPAC Name5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(Nc3nc4ccccc4c(=O)[nH]3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H12FN5O5S/c17-10-5-8(6-12(23)14(10)22-7-13(24)21-28(22,26)27)18-16-19-11-4-2-1-3-9(11)15(25)20-16/h1-6,23H,7H2,(H,21,24)(H2,18,19,20,25)
InChIKeyUDSXJTKWZLWBQR-UHFFFAOYSA-N
XLogP0.69
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170337924) is 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(Nc3nc4ccccc4c(=O)[nH]3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UDSXJTKWZLWBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O5S/c17-10-5-8(6-12(23)14(10)22-7-13(24)21-28(22,26)27)18-16-19-11-4-2-1-3-9(11)15(25)20-16/h1-6,23H,7H2,(H,21,24)(H2,18,19,20,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 405.37 g/mol, XLogP of 0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[(4-oxo-3H-quinazolin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170337924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).