(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C26H21Cl2N3O4S — CID 126027052

About (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126027052) has the molecular formula C26H21Cl2N3O4S and a molecular weight of 542.44 g/mol. Its IUPAC name is (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126027052
• Molecular Formula: C26H21Cl2N3O4S
• Molecular Weight: 542.44 g/mol
• Exact Mass: 541.06
• IUPAC Name: (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C26H21Cl2N3O4S/c27-17-6-8-21(28)20(14-17)22-9-7-19(35-22)15-23-25(33)31(26(34)36-23)16-24(32)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h1-9,14-15H,10-13,16H2/b23-15+
• InChIKey: PQUNYUGGALYRCC-HZHRSRAPSA-N
• XLogP: 5.64
• TPSA: 74.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
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-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126027052) is (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is PQUNYUGGALYRCC-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4S/c27-17-6-8-21(28)20(14-17)22-9-7-19(35-22)15-23-25(33)31(26(34)36-23)16-24(32)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h1-9,14-15H,10-13,16H2/b23-15+.

What are the key properties of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 542.44 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126027052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).