N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H21BrClIN2O5S — CID 126204600

About N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126204600) has the molecular formula C23H21BrClIN2O5S and a molecular weight of 679.76 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126204600
• Molecular Formula: C23H21BrClIN2O5S
• Molecular Weight: 679.76 g/mol
• Exact Mass: 677.91
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1OCC
• InChI: InChI=1S/C23H21BrClIN2O5S/c1-3-7-33-21-17(26)8-13(9-18(21)32-4-2)10-19-22(30)28(23(31)34-19)12-20(29)27-14-5-6-15(24)16(25)11-14/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,27,29)/b19-10-
• InChIKey: FBFAFYVUHHWGEY-GRSHGNNSSA-N
• XLogP: 6.57
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.76
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
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 N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126204600) is N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1OCC.

What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is FBFAFYVUHHWGEY-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H21BrClIN2O5S/c1-3-7-33-21-17(26)8-13(9-18(21)32-4-2)10-19-22(30)28(23(31)34-19)12-20(29)27-14-5-6-15(24)16(25)11-14/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,27,29)/b19-10-.

What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 679.76 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126204600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).