N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H20ClIN2O5S — CID 126171461

About N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126171461) has the molecular formula C22H20ClIN2O5S and a molecular weight of 586.84 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126171461
• Molecular Formula: C22H20ClIN2O5S
• Molecular Weight: 586.84 g/mol
• Exact Mass: 585.98
• IUPAC Name: N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(I)c1OCC
• InChI: InChI=1S/C22H20ClIN2O5S/c1-3-30-17-9-13(8-16(24)20(17)31-4-2)10-18-21(28)26(22(29)32-18)12-19(27)25-15-7-5-6-14(23)11-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-10+
• InChIKey: UIEQRFZYIGSQTD-VCHYOVAHSA-N
• XLogP: 5.42
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.84
LogP ≤ 5	5.42
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-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126171461) is N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(I)c1OCC.

What is the InChIKey of N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is UIEQRFZYIGSQTD-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H20ClIN2O5S/c1-3-30-17-9-13(8-16(24)20(17)31-4-2)10-18-21(28)26(22(29)32-18)12-19(27)25-15-7-5-6-14(23)11-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-10+.

What are the key properties of N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 586.84 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126171461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).