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

C12H10FN5O5S — CID 170337928

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

5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170337928) has the molecular formula C12H10FN5O5S and a molecular weight of 355.31 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 170337928
• Molecular Formula: C12H10FN5O5S
• Molecular Weight: 355.31 g/mol
• Exact Mass: 355.04
• IUPAC Name: 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(O)cc(Nc3nccc(=O)[nH]3)cc2F)S(=O)(=O)N1
• InChI: InChI=1S/C12H10FN5O5S/c13-7-3-6(15-12-14-2-1-9(20)16-12)4-8(19)11(7)18-5-10(21)17-24(18,22)23/h1-4,19H,5H2,(H,17,21)(H2,14,15,16,20)
• InChIKey: ZRVMGDGIHUUPFC-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.31
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170337928) is 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-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-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(Nc3nccc(=O)[nH]3)cc2F)S(=O)(=O)N1.

What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is ZRVMGDGIHUUPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O5S/c13-7-3-6(15-12-14-2-1-9(20)16-12)4-8(19)11(7)18-5-10(21)17-24(18,22)23/h1-4,19H,5H2,(H,17,21)(H2,14,15,16,20).

What are the key properties of 5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[2-fluoro-6-hydroxy-4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 355.31 g/mol, XLogP of -0.46, 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-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170337928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).