3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H6Cl2INO2S2 — CID 2921268

About 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2921268) has the molecular formula C14H6Cl2INO2S2 and a molecular weight of 482.15 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2921268
• Molecular Formula: C14H6Cl2INO2S2
• Molecular Weight: 482.15 g/mol
• Exact Mass: 480.83
• IUPAC Name: 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(I)o2)SC(=S)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C14H6Cl2INO2S2/c15-9-3-1-7(5-10(9)16)18-13(19)11(22-14(18)21)6-8-2-4-12(17)20-8/h1-6H
• InChIKey: RQFNEEPHCCRAJH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.15
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2921268) is 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(I)o2)SC(=S)N1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RQFNEEPHCCRAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2INO2S2/c15-9-3-1-7(5-10(9)16)18-13(19)11(22-14(18)21)6-8-2-4-12(17)20-8/h1-6H.

What are the key properties of 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.15 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2921268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).