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

C28H22N2O6S — CID 126228973

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

[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 126228973) has the molecular formula C28H22N2O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate
• PubChem CID: 126228973
• Molecular Formula: C28H22N2O6S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.12
• IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)cc2)cc1
• InChI: InChI=1S/C28H22N2O6S/c1-18-7-13-22(14-8-18)29-25(32)17-36-27(34)21-11-9-19(10-12-21)15-24-26(33)30(28(35)37-24)16-23(31)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3,(H,29,32)/b24-15-
• InChIKey: CQJVJSDZDLEUFD-IWIPYMOSSA-N
• XLogP: 4.71
• TPSA: 109.85 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	514.56
LogP ≤ 5	4.71
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-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 126228973) is [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate.

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

The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)cc2)cc1.

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

The InChIKey is CQJVJSDZDLEUFD-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H22N2O6S/c1-18-7-13-22(14-8-18)29-25(32)17-36-27(34)21-11-9-19(10-12-21)15-24-26(33)30(28(35)37-24)16-23(31)20-5-3-2-4-6-20/h2-15H,16-17H2,1H3,(H,29,32)/b24-15-.

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

[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 514.56 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 126228973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).