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

C23H22BrNO4S — CID 126164927

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

(5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126164927) has the molecular formula C23H22BrNO4S and a molecular weight of 488.40 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126164927
• Molecular Formula: C23H22BrNO4S
• Molecular Weight: 488.40 g/mol
• Exact Mass: 487.05
• IUPAC Name: (5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(OCC)c1OC
• InChI: InChI=1S/C23H22BrNO4S/c1-4-7-17-10-16(12-19(29-5-2)21(17)28-3)13-20-22(26)25(23(27)30-20)14-15-8-6-9-18(24)11-15/h4,6,8-13H,1,5,7,14H2,2-3H3/b20-13+
• InChIKey: PCUYAKUTFNHENV-DEDYPNTBSA-N
• XLogP: 5.82
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.40
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126164927) is (5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(OCC)c1OC.

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

The InChIKey is PCUYAKUTFNHENV-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H22BrNO4S/c1-4-7-17-10-16(12-19(29-5-2)21(17)28-3)13-20-22(26)25(23(27)30-20)14-15-8-6-9-18(24)11-15/h4,6,8-13H,1,5,7,14H2,2-3H3/b20-13+.

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

(5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 488.40 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126164927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).