(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione

C27H23BrINO5S — CID 126058005

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126058005) has the molecular formula C27H23BrINO5S and a molecular weight of 680.36 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126058005
• Molecular Formula: C27H23BrINO5S
• Molecular Weight: 680.36 g/mol
• Exact Mass: 678.95
• IUPAC Name: (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C27H23BrINO5S/c1-2-33-23-15-19(14-22(29)25(23)35-17-18-8-10-20(28)11-9-18)16-24-26(31)30(27(32)36-24)12-13-34-21-6-4-3-5-7-21/h3-11,14-16H,2,12-13,17H2,1H3/b24-16-
• InChIKey: DFHVGOQISSSIOU-JLPGSUDCSA-N
• XLogP: 7.15
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.36
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126058005) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc(I)c1OCc1ccc(Br)cc1.

What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is DFHVGOQISSSIOU-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H23BrINO5S/c1-2-33-23-15-19(14-22(29)25(23)35-17-18-8-10-20(28)11-9-18)16-24-26(31)30(27(32)36-24)12-13-34-21-6-4-3-5-7-21/h3-11,14-16H,2,12-13,17H2,1H3/b24-16-.

What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 680.36 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126058005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).