5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C23H18N4O3S2 — CID 135399015

About 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135399015) has the molecular formula C23H18N4O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135399015
• Molecular Formula: C23H18N4O3S2
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.08
• IUPAC Name: 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\NC(=O)C(=Cc3ccc(Sc4nc5ccccc5[nH]4)o3)S2)cc1
• InChI: InChI=1S/C23H18N4O3S2/c1-2-29-15-9-7-14(8-10-15)24-22-27-21(28)19(31-22)13-16-11-12-20(30-16)32-23-25-17-5-3-4-6-18(17)26-23/h3-13H,2H2,1H3,(H,25,26)(H,24,27,28)
• InChIKey: POZUAYFPFBPIDV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135399015) is 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)C(=Cc3ccc(Sc4nc5ccccc5[nH]4)o3)S2)cc1.

What is the InChIKey of 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is POZUAYFPFBPIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S2/c1-2-29-15-9-7-14(8-10-15)24-22-27-21(28)19(31-22)13-16-11-12-20(30-16)32-23-25-17-5-3-4-6-18(17)26-23/h3-13H,2H2,1H3,(H,25,26)(H,24,27,28).

What are the key properties of 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 462.56 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135399015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).