3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H17BrCl2INO3S2 — CID 3481286

About 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3481286) has the molecular formula C25H17BrCl2INO3S2 and a molecular weight of 721.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3481286
• Molecular Formula: C25H17BrCl2INO3S2
• Molecular Weight: 721.26 g/mol
• Exact Mass: 718.83
• IUPAC Name: 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H17BrCl2INO3S2/c1-2-32-21-9-14(8-20(29)23(21)33-13-15-6-7-17(27)12-19(15)28)10-22-24(31)30(25(34)35-22)18-5-3-4-16(26)11-18/h3-12H,2,13H2,1H3
• InChIKey: USEQSULQRMNWSE-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.26
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3481286) is 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is USEQSULQRMNWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrCl2INO3S2/c1-2-32-21-9-14(8-20(29)23(21)33-13-15-6-7-17(27)12-19(15)28)10-22-24(31)30(25(34)35-22)18-5-3-4-16(26)11-18/h3-12H,2,13H2,1H3.

What are the key properties of 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 721.26 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3481286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).