2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

C27H21BrN2O6S — CID 126228722

About 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126228722) has the molecular formula C27H21BrN2O6S and a molecular weight of 581.44 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126228722
• Molecular Formula: C27H21BrN2O6S
• Molecular Weight: 581.44 g/mol
• Exact Mass: 580.03
• IUPAC Name: 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H21BrN2O6S/c1-35-23-13-17(7-12-22(23)36-16-25(32)29-20-5-3-2-4-6-20)14-24-26(33)30(27(34)37-24)15-21(31)18-8-10-19(28)11-9-18/h2-14H,15-16H2,1H3,(H,29,32)/b24-14-
• InChIKey: DPPZNQFLTRNQQY-OYKKKHCWSA-N
• XLogP: 5.39
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.44
LogP ≤ 5	5.39
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-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 126228722) is 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is DPPZNQFLTRNQQY-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H21BrN2O6S/c1-35-23-13-17(7-12-22(23)36-16-25(32)29-20-5-3-2-4-6-20)14-24-26(33)30(27(34)37-24)15-21(31)18-8-10-19(28)11-9-18/h2-14H,15-16H2,1H3,(H,29,32)/b24-14-.

What are the key properties of 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 581.44 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126228722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).