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

C17H14IN3O2S — CID 4637841

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

3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 4637841) has the molecular formula C17H14IN3O2S and a molecular weight of 451.29 g/mol. Its IUPAC name is 3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: 3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• PubChem CID: 4637841
• Molecular Formula: C17H14IN3O2S
• Molecular Weight: 451.29 g/mol
• Exact Mass: 450.99
• IUPAC Name: 3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• SMILES: Cc1ccc(C=c2sc3n(c2=O)CN(c2ccc(I)cc2)CN=3)o1
• InChI: InChI=1S/C17H14IN3O2S/c1-11-2-7-14(23-11)8-15-16(22)21-10-20(9-19-17(21)24-15)13-5-3-12(18)4-6-13/h2-8H,9-10H2,1H3
• InChIKey: POULXECAXOLASW-UHFFFAOYSA-N
• XLogP: 2.30
• 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	451.29
LogP ≤ 5	2.30
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-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The IUPAC name of 3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 4637841) is 3-(4-iodophenyl)-7-[(5-methylfuran-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-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The canonical SMILES for 3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is Cc1ccc(C=c2sc3n(c2=O)CN(c2ccc(I)cc2)CN=3)o1.

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

The InChIKey is POULXECAXOLASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O2S/c1-11-2-7-14(23-11)8-15-16(22)21-10-20(9-19-17(21)24-15)13-5-3-12(18)4-6-13/h2-8H,9-10H2,1H3.

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

3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 451.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-iodophenyl)-7-[(5-methylfuran-2-yl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 4637841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).