3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C16H11FIN3O2S — CID 1345104

About 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 1345104) has the molecular formula C16H11FIN3O2S and a molecular weight of 455.25 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• PubChem CID: 1345104
• Molecular Formula: C16H11FIN3O2S
• Molecular Weight: 455.25 g/mol
• Exact Mass: 454.96
• IUPAC Name: 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• SMILES: O=c1c(=Cc2ccc(I)o2)sc2n1CN(c1cccc(F)c1)CN=2
• InChI: InChI=1S/C16H11FIN3O2S/c17-10-2-1-3-11(6-10)20-8-19-16-21(9-20)15(22)13(24-16)7-12-4-5-14(18)23-12/h1-7H,8-9H2
• InChIKey: RMBTXYQMSODKMN-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 50.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.25
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The IUPAC name of 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 1345104) is 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

What is the SMILES notation for 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The canonical SMILES for 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=c1c(=Cc2ccc(I)o2)sc2n1CN(c1cccc(F)c1)CN=2.

What is the InChIKey of 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The InChIKey is RMBTXYQMSODKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FIN3O2S/c17-10-2-1-3-11(6-10)20-8-19-16-21(9-20)15(22)13(24-16)7-12-4-5-14(18)23-12/h1-7H,8-9H2.

What are the key properties of 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 455.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-7-[(5-iodofuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 1345104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).