(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H20BrNO4S — CID 1343690

About (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1343690) has the molecular formula C21H20BrNO4S and a molecular weight of 462.37 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1343690
• Molecular Formula: C21H20BrNO4S
• Molecular Weight: 462.37 g/mol
• Exact Mass: 461.03
• IUPAC Name: (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(OCC)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br
• InChI: InChI=1S/C21H20BrNO4S/c1-3-26-17-12-18(27-4-2)16(22)10-15(17)11-19-20(24)23(21(25)28-19)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3/b19-11-
• InChIKey: GEPPNGLHCFHVTM-ODLFYWEKSA-N
• XLogP: 5.48
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.37
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1343690) is (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(OCC)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br.

What is the InChIKey of (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is GEPPNGLHCFHVTM-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H20BrNO4S/c1-3-26-17-12-18(27-4-2)16(22)10-15(17)11-19-20(24)23(21(25)28-19)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3/b19-11-.

What are the key properties of (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 462.37 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1343690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).