2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C28H24BrN3O6S — CID 126103752

About 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126103752) has the molecular formula C28H24BrN3O6S and a molecular weight of 610.49 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126103752
• Molecular Formula: C28H24BrN3O6S
• Molecular Weight: 610.49 g/mol
• Exact Mass: 609.06
• IUPAC Name: 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(Br)c3)C2=O)cc1
• InChI: InChI=1S/C28H24BrN3O6S/c1-2-37-21-11-9-20(10-12-21)30-25(33)16-32-27(35)24(39-28(32)36)15-18-8-13-23(22(29)14-18)38-17-26(34)31-19-6-4-3-5-7-19/h3-15H,2,16-17H2,1H3,(H,30,33)(H,31,34)/b24-15+
• InChIKey: MMCQYHTVURCGBF-BUVRLJJBSA-N
• XLogP: 5.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	5.54
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-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126103752) is 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(Br)c3)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is MMCQYHTVURCGBF-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H24BrN3O6S/c1-2-37-21-11-9-20(10-12-21)30-25(33)16-32-27(35)24(39-28(32)36)15-18-8-13-23(22(29)14-18)38-17-26(34)31-19-6-4-3-5-7-19/h3-15H,2,16-17H2,1H3,(H,30,33)(H,31,34)/b24-15+.

What are the key properties of 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 610.49 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126103752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).