2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide

C27H21Br2FN2O5S — CID 126174745

About 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide

2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide (PubChem CID 126174745) has the molecular formula C27H21Br2FN2O5S and a molecular weight of 664.35 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide
• PubChem CID: 126174745
• Molecular Formula: C27H21Br2FN2O5S
• Molecular Weight: 664.35 g/mol
• Exact Mass: 661.95
• IUPAC Name: 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C27H21Br2FN2O5S/c1-2-36-22-12-17(11-21(29)25(22)37-15-16-3-7-19(30)8-4-16)13-23-26(34)32(27(35)38-23)14-24(33)31-20-9-5-18(28)6-10-20/h3-13H,2,14-15H2,1H3,(H,31,33)/b23-13-
• InChIKey: MREFMFDZTPEDHG-QRVIBDJDSA-N
• XLogP: 7.00
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.35
LogP ≤ 5	7.00
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-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide (CID 126174745) is 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccc(F)cc1.

What is the InChIKey of 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide?

The InChIKey is MREFMFDZTPEDHG-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H21Br2FN2O5S/c1-2-36-22-12-17(11-21(29)25(22)37-15-16-3-7-19(30)8-4-16)13-23-26(34)32(27(35)38-23)14-24(33)31-20-9-5-18(28)6-10-20/h3-13H,2,14-15H2,1H3,(H,31,33)/b23-13-.

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

2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 664.35 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 126174745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).