2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C25H19BrN2O4S — CID 124666857

About 2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 124666857) has the molecular formula C25H19BrN2O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 124666857
• Molecular Formula: C25H19BrN2O4S
• Molecular Weight: 523.41 g/mol
• Exact Mass: 522.02
• IUPAC Name: 2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Br)cc2)C1=O)Nc1ccccc1
• InChI: InChI=1S/C25H19BrN2O4S/c26-19-12-10-17(11-13-19)15-28-24(30)22(33-25(28)31)14-18-6-4-5-9-21(18)32-16-23(29)27-20-7-2-1-3-8-20/h1-14H,15-16H2,(H,27,29)/b22-14+
• InChIKey: SLBMATNIXRIDNO-HYARGMPZSA-N
• XLogP: 5.70
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 124666857) is 2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Br)cc2)C1=O)Nc1ccccc1.

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

The InChIKey is SLBMATNIXRIDNO-HYARGMPZSA-N. The full InChI is InChI=1S/C25H19BrN2O4S/c26-19-12-10-17(11-13-19)15-28-24(30)22(33-25(28)31)14-18-6-4-5-9-21(18)32-16-23(29)27-20-7-2-1-3-8-20/h1-14H,15-16H2,(H,27,29)/b22-14+.

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

2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 523.41 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 124666857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).