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

C25H15F3I2N2O4S — CID 126268881

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

2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 126268881) has the molecular formula C25H15F3I2N2O4S and a molecular weight of 750.27 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
• PubChem CID: 126268881
• Molecular Formula: C25H15F3I2N2O4S
• Molecular Weight: 750.27 g/mol
• Exact Mass: 749.88
• IUPAC Name: 2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C1=O)Nc1ccc(F)c(F)c1F
• InChI: InChI=1S/C25H15F3I2N2O4S/c26-15-6-7-18(22(28)21(15)27)31-20(33)11-32-24(34)19(37-25(32)35)10-14-8-16(29)23(17(30)9-14)36-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,31,33)/b19-10+
• InChIKey: GNNCHXGFHAUANQ-VXLYETTFSA-N
• XLogP: 6.57
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.27
LogP ≤ 5	6.57
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': 'halogenated_ring_2', '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-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 126268881) is 2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C1=O)Nc1ccc(F)c(F)c1F.

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

The InChIKey is GNNCHXGFHAUANQ-VXLYETTFSA-N. The full InChI is InChI=1S/C25H15F3I2N2O4S/c26-15-6-7-18(22(28)21(15)27)31-20(33)11-32-24(34)19(37-25(32)35)10-14-8-16(29)23(17(30)9-14)36-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,31,33)/b19-10+.

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

2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 750.27 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 126268881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).