4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide

C18H15IN2O3S2 — CID 4759901

About 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide

4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide (PubChem CID 4759901) has the molecular formula C18H15IN2O3S2 and a molecular weight of 498.37 g/mol. Its IUPAC name is 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide.

Molecular Properties

• Compound Name: 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
• PubChem CID: 4759901
• Molecular Formula: C18H15IN2O3S2
• Molecular Weight: 498.37 g/mol
• Exact Mass: 497.96
• IUPAC Name: 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
• SMILES: O=C(CCCN1C(=O)C(=Cc2ccco2)SC1=S)Nc1cccc(I)c1
• InChI: InChI=1S/C18H15IN2O3S2/c19-12-4-1-5-13(10-12)20-16(22)7-2-8-21-17(23)15(26-18(21)25)11-14-6-3-9-24-14/h1,3-6,9-11H,2,7-8H2,(H,20,22)
• InChIKey: XRDCJHYAFOVPNT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.37
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide?

The IUPAC name of 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide (CID 4759901) is 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide.

What is the SMILES notation for 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide?

The canonical SMILES for 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide is O=C(CCCN1C(=O)C(=Cc2ccco2)SC1=S)Nc1cccc(I)c1.

What is the InChIKey of 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide?

The InChIKey is XRDCJHYAFOVPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O3S2/c19-12-4-1-5-13(10-12)20-16(22)7-2-8-21-17(23)15(26-18(21)25)11-14-6-3-9-24-14/h1,3-6,9-11H,2,7-8H2,(H,20,22).

What are the key properties of 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide?

4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide has a molecular weight of 498.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide is sourced from PubChem (CID 4759901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).