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

C25H17ClI2N2O4S — CID 126172142

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

N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126172142) has the molecular formula C25H17ClI2N2O4S and a molecular weight of 730.75 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126172142
• Molecular Formula: C25H17ClI2N2O4S
• Molecular Weight: 730.75 g/mol
• Exact Mass: 729.87
• IUPAC Name: N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C25H17ClI2N2O4S/c26-17-7-4-8-19(11-17)29-22(31)13-30-24(32)21(35-25(30)33)10-16-9-18(27)12-20(28)23(16)34-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,29,31)/b21-10+
• InChIKey: AZAUSMGWYQGFIX-UFFVCSGVSA-N
• XLogP: 6.80
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.75
LogP ≤ 5	6.80
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 N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126172142) is N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)C1=O)Nc1cccc(Cl)c1.

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

The InChIKey is AZAUSMGWYQGFIX-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H17ClI2N2O4S/c26-17-7-4-8-19(11-17)29-22(31)13-30-24(32)21(35-25(30)33)10-16-9-18(27)12-20(28)23(16)34-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,29,31)/b21-10+.

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

N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 730.75 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126172142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).