(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C23H27BrN2O5S — CID 126281705

About (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126281705) has the molecular formula C23H27BrN2O5S and a molecular weight of 523.45 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126281705
• Molecular Formula: C23H27BrN2O5S
• Molecular Weight: 523.45 g/mol
• Exact Mass: 522.08
• IUPAC Name: (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC
• InChI: InChI=1S/C23H27BrN2O5S/c1-4-10-31-21-17(24)11-16(12-18(21)30-5-2)13-19-22(28)26(23(29)32-19)14-20(27)25-8-6-15(3)7-9-25/h4,11-13,15H,1,5-10,14H2,2-3H3/b19-13+
• InChIKey: VPLKBZPCSWNVRR-CPNJWEJPSA-N
• XLogP: 4.71
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.45
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126281705) is (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC.

What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is VPLKBZPCSWNVRR-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H27BrN2O5S/c1-4-10-31-21-17(24)11-16(12-18(21)30-5-2)13-19-22(28)26(23(29)32-19)14-20(27)25-8-6-15(3)7-9-25/h4,11-13,15H,1,5-10,14H2,2-3H3/b19-13+.

What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 523.45 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126281705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).