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

C24H23Br2N3O4S — CID 126027238

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

(5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126027238) has the molecular formula C24H23Br2N3O4S and a molecular weight of 609.34 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126027238
• Molecular Formula: C24H23Br2N3O4S
• Molecular Weight: 609.34 g/mol
• Exact Mass: 606.98
• IUPAC Name: (5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br
• InChI: InChI=1S/C24H23Br2N3O4S/c1-2-33-22-18(25)12-16(13-19(22)26)14-20-23(31)29(24(32)34-20)15-21(30)28-10-8-27(9-11-28)17-6-4-3-5-7-17/h3-7,12-14H,2,8-11,15H2,1H3/b20-14+
• InChIKey: RQXAJEIGJOBKKB-XSFVSMFZSA-N
• XLogP: 5.00
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.34
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126027238) is (5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br.

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

The InChIKey is RQXAJEIGJOBKKB-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H23Br2N3O4S/c1-2-33-22-18(25)12-16(13-19(22)26)14-20-23(31)29(24(32)34-20)15-21(30)28-10-8-27(9-11-28)17-6-4-3-5-7-17/h3-7,12-14H,2,8-11,15H2,1H3/b20-14+.

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

(5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 609.34 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126027238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).