(5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19Cl2NO2S2 — CID 6137031

About (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6137031) has the molecular formula C24H19Cl2NO2S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6137031
• Molecular Formula: C24H19Cl2NO2S2
• Molecular Weight: 488.46 g/mol
• Exact Mass: 487.02
• IUPAC Name: (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCc1ccc(N2C(=O)/C(=C\c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)cc1
• InChI: InChI=1S/C24H19Cl2NO2S2/c1-2-3-5-15-8-10-16(11-9-15)27-23(28)21(31-24(27)30)14-17-12-13-20(29-17)22-18(25)6-4-7-19(22)26/h4,6-14H,2-3,5H2,1H3/b21-14+
• InChIKey: FGAFUVRYSJWKJW-KGENOOAVSA-N
• XLogP: 8.00
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	8.00
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6137031) is (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCc1ccc(N2C(=O)/C(=C\c3ccc(-c4c(Cl)cccc4Cl)o3)SC2=S)cc1.

What is the InChIKey of (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FGAFUVRYSJWKJW-KGENOOAVSA-N. The full InChI is InChI=1S/C24H19Cl2NO2S2/c1-2-3-5-15-8-10-16(11-9-15)27-23(28)21(31-24(27)30)14-17-12-13-20(29-17)22-18(25)6-4-7-19(22)26/h4,6-14H,2-3,5H2,1H3/b21-14+.

What are the key properties of (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.46 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6137031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).