N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C26H25BrClN3O6S — CID 126347848

About N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126347848) has the molecular formula C26H25BrClN3O6S and a molecular weight of 622.93 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126347848
• Molecular Formula: C26H25BrClN3O6S
• Molecular Weight: 622.93 g/mol
• Exact Mass: 621.03
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)ccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C26H25BrClN3O6S/c1-2-36-21-11-16(5-8-20(21)37-15-24(33)30-9-3-4-10-30)12-22-25(34)31(26(35)38-22)14-23(32)29-17-6-7-18(27)19(28)13-17/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H,29,32)/b22-12-
• InChIKey: FRPUFMRZGZZGPK-UUYOSTAYSA-N
• XLogP: 5.18
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	5.18
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 N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126347848) is N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)ccc1OCC(=O)N1CCCC1.

What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is FRPUFMRZGZZGPK-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H25BrClN3O6S/c1-2-36-21-11-16(5-8-20(21)37-15-24(33)30-9-3-4-10-30)12-22-25(34)31(26(35)38-22)14-23(32)29-17-6-7-18(27)19(28)13-17/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H,29,32)/b22-12-.

What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 622.93 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126347848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).