2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

C25H16BrFI2N2O4S — CID 126228421

About 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126228421) has the molecular formula C25H16BrFI2N2O4S and a molecular weight of 793.19 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126228421
• Molecular Formula: C25H16BrFI2N2O4S
• Molecular Weight: 793.19 g/mol
• Exact Mass: 791.81
• IUPAC Name: 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)C1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C25H16BrFI2N2O4S/c26-16-6-4-14(5-7-16)13-35-23-19(28)8-15(9-20(23)29)10-21-24(33)31(25(34)36-21)12-22(32)30-18-3-1-2-17(27)11-18/h1-11H,12-13H2,(H,30,32)/b21-10+
• InChIKey: WFJYXTWQGJVTNE-UFFVCSGVSA-N
• XLogP: 7.05
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.19
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126228421) is 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)C1=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is WFJYXTWQGJVTNE-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H16BrFI2N2O4S/c26-16-6-4-14(5-7-16)13-35-23-19(28)8-15(9-20(23)29)10-21-24(33)31(25(34)36-21)12-22(32)30-18-3-1-2-17(27)11-18/h1-11H,12-13H2,(H,30,32)/b21-10+.

What are the key properties of 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 793.19 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126228421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).