2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide

C27H21Br2FN2O4S — CID 126259215

About 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide

2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126259215) has the molecular formula C27H21Br2FN2O4S and a molecular weight of 648.35 g/mol. Its IUPAC name is 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 126259215
• Molecular Formula: C27H21Br2FN2O4S
• Molecular Weight: 648.35 g/mol
• Exact Mass: 645.96
• IUPAC Name: 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccccc4F)c(Br)c3)C2=O)c1
• InChI: InChI=1S/C27H21Br2FN2O4S/c1-15-7-8-16(2)22(9-15)31-24(33)13-32-26(34)23(37-27(32)35)12-17-10-19(28)25(20(29)11-17)36-14-18-5-3-4-6-21(18)30/h3-12H,13-14H2,1-2H3,(H,31,33)/b23-12+
• InChIKey: VRKYZBNXMNGVNW-FSJBWODESA-N
• XLogP: 7.22
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.35
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide (CID 126259215) is 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccccc4F)c(Br)c3)C2=O)c1.

What is the InChIKey of 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?

The InChIKey is VRKYZBNXMNGVNW-FSJBWODESA-N. The full InChI is InChI=1S/C27H21Br2FN2O4S/c1-15-7-8-16(2)22(9-15)31-24(33)13-32-26(34)23(37-27(32)35)12-17-10-19(28)25(20(29)11-17)36-14-18-5-3-4-6-21(18)30/h3-12H,13-14H2,1-2H3,(H,31,33)/b23-12+.

What are the key properties of 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?

2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 648.35 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126259215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).