[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate

C26H18BrClN2O6S — CID 126212294

About [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate

[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126212294) has the molecular formula C26H18BrClN2O6S and a molecular weight of 601.86 g/mol. Its IUPAC name is [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126212294
• Molecular Formula: C26H18BrClN2O6S
• Molecular Weight: 601.86 g/mol
• Exact Mass: 599.98
• IUPAC Name: [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Br)c(Cl)c4)C3=O)cc2)cc1
• InChI: InChI=1S/C26H18BrClN2O6S/c1-35-18-9-4-16(5-10-18)25(33)36-19-7-2-15(3-8-19)12-22-24(32)30(26(34)37-22)14-23(31)29-17-6-11-20(27)21(28)13-17/h2-13H,14H2,1H3,(H,29,31)/b22-12+
• InChIKey: HIVMVULCPJRNJN-WSDLNYQXSA-N
• XLogP: 6.01
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.86
LogP ≤ 5	6.01
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate (CID 126212294) is [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Br)c(Cl)c4)C3=O)cc2)cc1.

What is the InChIKey of [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is HIVMVULCPJRNJN-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H18BrClN2O6S/c1-35-18-9-4-16(5-10-18)25(33)36-19-7-2-15(3-8-19)12-22-24(32)30(26(34)37-22)14-23(31)29-17-6-11-20(27)21(28)13-17/h2-13H,14H2,1H3,(H,29,31)/b22-12+.

What are the key properties of [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 601.86 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126212294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).