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

C27H20FN3O5S — CID 126178780

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

2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126178780) has the molecular formula C27H20FN3O5S and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126178780
• Molecular Formula: C27H20FN3O5S
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H20FN3O5S/c1-35-22-8-4-7-17(25(22)36-16-24(32)30-21-11-9-20(28)10-12-21)13-23-26(33)31(27(34)37-23)15-19-6-3-2-5-18(19)14-29/h2-13H,15-16H2,1H3,(H,30,32)/b23-13+
• InChIKey: JOMCMHNHDPEENM-YDZHTSKRSA-N
• XLogP: 4.96
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126178780) is 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is JOMCMHNHDPEENM-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H20FN3O5S/c1-35-22-8-4-7-17(25(22)36-16-24(32)30-21-11-9-20(28)10-12-21)13-23-26(33)31(27(34)37-23)15-19-6-3-2-5-18(19)14-29/h2-13H,15-16H2,1H3,(H,30,32)/b23-13+.

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

2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 517.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126178780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).