(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C24H19N3O3S2 — CID 126138071

About (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126138071) has the molecular formula C24H19N3O3S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126138071
• Molecular Formula: C24H19N3O3S2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.09
• IUPAC Name: (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1CCCc1ccccc1
• InChI: InChI=1S/C24H19N3O3S2/c28-22-20(31-24(29)27(22)14-6-9-16-7-2-1-3-8-16)15-17-12-13-21(30-17)32-23-25-18-10-4-5-11-19(18)26-23/h1-5,7-8,10-13,15H,6,9,14H2,(H,25,26)/b20-15+
• InChIKey: XYHIAEXQLOGEHU-HMMYKYKNSA-N
• XLogP: 5.98
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126138071) is (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1CCCc1ccccc1.

What is the InChIKey of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is XYHIAEXQLOGEHU-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H19N3O3S2/c28-22-20(31-24(29)27(22)14-6-9-16-7-2-1-3-8-16)15-17-12-13-21(30-17)32-23-25-18-10-4-5-11-19(18)26-23/h1-5,7-8,10-13,15H,6,9,14H2,(H,25,26)/b20-15+.

What are the key properties of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 461.57 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126138071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).