2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide

C20H18Cl2N2O3S2 — CID 1205977

About 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide

2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide (PubChem CID 1205977) has the molecular formula C20H18Cl2N2O3S2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
• PubChem CID: 1205977
• Molecular Formula: C20H18Cl2N2O3S2
• Molecular Weight: 469.42 g/mol
• Exact Mass: 468.01
• IUPAC Name: 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)CN1C(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S
• InChI: InChI=1S/C20H18Cl2N2O3S2/c1-3-23(4-2)18(25)11-24-19(26)17(29-20(24)28)10-13-6-8-16(27-13)14-9-12(21)5-7-15(14)22/h5-10H,3-4,11H2,1-2H3
• InChIKey: AZUOMAGCANKCBZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 53.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide (CID 1205977) is 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide.

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

The canonical SMILES for 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S.

What is the InChIKey of 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide?

The InChIKey is AZUOMAGCANKCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S2/c1-3-23(4-2)18(25)11-24-19(26)17(29-20(24)28)10-13-6-8-16(27-13)14-9-12(21)5-7-15(14)22/h5-10H,3-4,11H2,1-2H3.

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

2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide has a molecular weight of 469.42 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 1205977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).