[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C28H22FN3O6S — CID 126199275

About [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 126199275) has the molecular formula C28H22FN3O6S and a molecular weight of 547.56 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 126199275
• Molecular Formula: C28H22FN3O6S
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.12
• IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2)cc1
• InChI: InChI=1S/C28H22FN3O6S/c1-17-2-10-21(11-3-17)31-25(34)16-38-27(36)19-6-4-18(5-7-19)14-23-26(35)32(28(37)39-23)15-24(33)30-22-12-8-20(29)9-13-22/h2-14H,15-16H2,1H3,(H,30,33)(H,31,34)/b23-14-
• InChIKey: AQSWBFHOFILTAJ-UCQKPKSFSA-N
• XLogP: 4.60
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	4.60
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-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 126199275) is [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2)cc1.

What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is AQSWBFHOFILTAJ-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H22FN3O6S/c1-17-2-10-21(11-3-17)31-25(34)16-38-27(36)19-6-4-18(5-7-19)14-23-26(35)32(28(37)39-23)15-24(33)30-22-12-8-20(29)9-13-22/h2-14H,15-16H2,1H3,(H,30,33)(H,31,34)/b23-14-.

What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 547.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 126199275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).