2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C28H24FN3O6S — CID 3524514

About 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 3524514) has the molecular formula C28H24FN3O6S and a molecular weight of 549.58 g/mol. Its IUPAC name is 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 3524514
• Molecular Formula: C28H24FN3O6S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.14
• IUPAC Name: 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H24FN3O6S/c1-17-3-8-20(9-4-17)30-25(33)15-32-27(35)24(39-28(32)36)14-18-5-12-22(23(13-18)37-2)38-16-26(34)31-21-10-6-19(29)7-11-21/h3-14H,15-16H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: QMMGQPJEIIHBGP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 3524514) is 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is COc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is QMMGQPJEIIHBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O6S/c1-17-3-8-20(9-4-17)30-25(33)15-32-27(35)24(39-28(32)36)14-18-5-12-22(23(13-18)37-2)38-16-26(34)31-21-10-6-19(29)7-11-21/h3-14H,15-16H2,1-2H3,(H,30,33)(H,31,34).

What are the key properties of 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 549.58 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3524514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).