5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C13H14FN3O3S — CID 168900552

About 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900552) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 168900552
• Molecular Formula: C13H14FN3O3S
• Molecular Weight: 311.34 g/mol
• Exact Mass: 311.07
• IUPAC Name: 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
• SMILES: CC1NCC=C1c1ccc(O)c(N2CC(=O)NS2=O)c1F
• InChI: InChI=1S/C13H14FN3O3S/c1-7-8(4-5-15-7)9-2-3-10(18)13(12(9)14)17-6-11(19)16-21(17)20/h2-4,7,15,18H,5-6H2,1H3,(H,16,19)
• InChIKey: SARITFHMJWYWHQ-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.34
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900552) is 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC1NCC=C1c1ccc(O)c(N2CC(=O)NS2=O)c1F.

What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is SARITFHMJWYWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-7-8(4-5-15-7)9-2-3-10(18)13(12(9)14)17-6-11(19)16-21(17)20/h2-4,7,15,18H,5-6H2,1H3,(H,16,19).

What are the key properties of 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?

5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 311.34 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).