(5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H18BrNO4S — CID 124667140

About (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667140) has the molecular formula C20H18BrNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667140
• Molecular Formula: C20H18BrNO4S
• Molecular Weight: 448.34 g/mol
• Exact Mass: 447.01
• IUPAC Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cccc1OC
• InChI: InChI=1S/C20H18BrNO4S/c1-3-26-18-13(8-6-10-16(18)25-2)11-17-19(23)22(20(24)27-17)12-14-7-4-5-9-15(14)21/h4-11H,3,12H2,1-2H3/b17-11+
• InChIKey: DWNLLDOLCXWSRJ-GZTJUZNOSA-N
• XLogP: 5.09
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.34
LogP ≤ 5	5.09
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 (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667140) is (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cccc1OC.

What is the InChIKey of (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is DWNLLDOLCXWSRJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18BrNO4S/c1-3-26-18-13(8-6-10-16(18)25-2)11-17-19(23)22(20(24)27-17)12-14-7-4-5-9-15(14)21/h4-11H,3,12H2,1-2H3/b17-11+.

What are the key properties of (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 448.34 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).