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

C30H27N3O6S — CID 126279085

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

[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 126279085) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 126279085
• Molecular Formula: C30H27N3O6S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.16
• IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(2,5-dimethylanilino)-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)Nc4cc(C)ccc4C)C3=O)cc2)cc1
• InChI: InChI=1S/C30H27N3O6S/c1-18-5-12-23(13-6-18)31-27(35)17-39-29(37)22-10-8-21(9-11-22)15-25-28(36)33(30(38)40-25)16-26(34)32-24-14-19(2)4-7-20(24)3/h4-15H,16-17H2,1-3H3,(H,31,35)(H,32,34)/b25-15-
• InChIKey: IECIXVYANDBYSQ-MYYYXRDXSA-N
• XLogP: 5.08
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.08
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-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 126279085) is [2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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)Nc4cc(C)ccc4C)C3=O)cc2)cc1.

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

The InChIKey is IECIXVYANDBYSQ-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H27N3O6S/c1-18-5-12-23(13-6-18)31-27(35)17-39-29(37)22-10-8-21(9-11-22)15-25-28(36)33(30(38)40-25)16-26(34)32-24-14-19(2)4-7-20(24)3/h4-15H,16-17H2,1-3H3,(H,31,35)(H,32,34)/b25-15-.

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

[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 557.63 g/mol, XLogP of 5.08, 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-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 126279085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).