2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide

C27H22BrClN2O5S — CID 126179996

About 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide

2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide (PubChem CID 126179996) has the molecular formula C27H22BrClN2O5S and a molecular weight of 601.91 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide
• PubChem CID: 126179996
• Molecular Formula: C27H22BrClN2O5S
• Molecular Weight: 601.91 g/mol
• Exact Mass: 600.01
• IUPAC Name: 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H22BrClN2O5S/c1-2-35-23-12-17(9-10-22(23)36-16-25(32)30-21-8-4-7-20(29)14-21)13-24-26(33)31(27(34)37-24)15-18-5-3-6-19(28)11-18/h3-14H,2,15-16H2,1H3,(H,30,32)/b24-13+
• InChIKey: QQOFZORAOUKENU-ZMOGYAJESA-N
• XLogP: 6.76
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.91
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide (CID 126179996) is 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide?

The InChIKey is QQOFZORAOUKENU-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H22BrClN2O5S/c1-2-35-23-12-17(9-10-22(23)36-16-25(32)30-21-8-4-7-20(29)14-21)13-24-26(33)31(27(34)37-24)15-18-5-3-6-19(28)11-18/h3-14H,2,15-16H2,1H3,(H,30,32)/b24-13+.

What are the key properties of 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide?

2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide has a molecular weight of 601.91 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 126179996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).