2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C22H16FIN2O5S — CID 126052856

About 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126052856) has the molecular formula C22H16FIN2O5S and a molecular weight of 566.35 g/mol. Its IUPAC name is 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126052856
• Molecular Formula: C22H16FIN2O5S
• Molecular Weight: 566.35 g/mol
• Exact Mass: 565.98
• IUPAC Name: 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C22H16FIN2O5S/c1-3-8-26-21(28)18(32-22(26)29)11-13-9-16(24)20(17(10-13)30-2)31-12-19(27)25-15-6-4-14(23)5-7-15/h1,4-7,9-11H,8,12H2,2H3,(H,25,27)/b18-11+
• InChIKey: KELGEHWTJPBGIE-WOJGMQOQSA-N
• XLogP: 4.13
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.35
LogP ≤ 5	4.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126052856) is 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O.

What is the InChIKey of 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is KELGEHWTJPBGIE-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H16FIN2O5S/c1-3-8-26-21(28)18(32-22(26)29)11-13-9-16(24)20(17(10-13)30-2)31-12-19(27)25-15-6-4-14(23)5-7-15/h1,4-7,9-11H,8,12H2,2H3,(H,25,27)/b18-11+.

What are the key properties of 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 566.35 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126052856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).