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

C29H25I2N3O5S — CID 126203440

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

2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 126203440) has the molecular formula C29H25I2N3O5S and a molecular weight of 781.41 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126203440
• Molecular Formula: C29H25I2N3O5S
• Molecular Weight: 781.41 g/mol
• Exact Mass: 780.96
• IUPAC Name: 2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)C1=O)Nc1ccccc1N1CCOCC1
• InChI: InChI=1S/C29H25I2N3O5S/c30-21-14-20(27(22(31)16-21)39-18-19-6-2-1-3-7-19)15-25-28(36)34(29(37)40-25)17-26(35)32-23-8-4-5-9-24(23)33-10-12-38-13-11-33/h1-9,14-16H,10-13,17-18H2,(H,32,35)/b25-15+
• InChIKey: YTEPZUPIFRDRMM-MFKUBSTISA-N
• XLogP: 5.99
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.41
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide (CID 126203440) is 2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)C1=O)Nc1ccccc1N1CCOCC1.

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

The InChIKey is YTEPZUPIFRDRMM-MFKUBSTISA-N. The full InChI is InChI=1S/C29H25I2N3O5S/c30-21-14-20(27(22(31)16-21)39-18-19-6-2-1-3-7-19)15-25-28(36)34(29(37)40-25)17-26(35)32-23-8-4-5-9-24(23)33-10-12-38-13-11-33/h1-9,14-16H,10-13,17-18H2,(H,32,35)/b25-15+.

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

2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 781.41 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126203440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).