5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C19H15BrClNO3S — CID 4147450

About 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4147450) has the molecular formula C19H15BrClNO3S and a molecular weight of 452.76 g/mol. Its IUPAC name is 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4147450
• Molecular Formula: C19H15BrClNO3S
• Molecular Weight: 452.76 g/mol
• Exact Mass: 450.96
• IUPAC Name: 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C19H15BrClNO3S/c1-2-25-16-8-5-14(20)9-13(16)10-17-18(23)22(19(24)26-17)11-12-3-6-15(21)7-4-12/h3-10H,2,11H2,1H3
• InChIKey: MOERWHPQZBGOMZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.76
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4147450) is 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(Br)cc1C=C1SC(=O)N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is MOERWHPQZBGOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO3S/c1-2-25-16-8-5-14(20)9-13(16)10-17-18(23)22(19(24)26-17)11-12-3-6-15(21)7-4-12/h3-10H,2,11H2,1H3.

What are the key properties of 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.76 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4147450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).