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

C27H22BrFN2O4S — CID 126176561

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

2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126176561) has the molecular formula C27H22BrFN2O4S and a molecular weight of 569.45 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126176561
• Molecular Formula: C27H22BrFN2O4S
• Molecular Weight: 569.45 g/mol
• Exact Mass: 568.05
• IUPAC Name: 2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3ccccc3F)C2=O)cc1C
• InChI: InChI=1S/C27H22BrFN2O4S/c1-16-7-9-21(11-17(16)2)30-25(32)14-31-26(33)24(36-27(31)34)13-19-12-20(28)8-10-23(19)35-15-18-5-3-4-6-22(18)29/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-13-
• InChIKey: UFGCMPOUCIFQKC-CFRMEGHHSA-N
• XLogP: 6.46
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.45
LogP ≤ 5	6.46
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-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 126176561) is 2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)ccc3OCc3ccccc3F)C2=O)cc1C.

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

The InChIKey is UFGCMPOUCIFQKC-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H22BrFN2O4S/c1-16-7-9-21(11-17(16)2)30-25(32)14-31-26(33)24(36-27(31)34)13-19-12-20(28)8-10-23(19)35-15-18-5-3-4-6-22(18)29/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-13-.

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

2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 569.45 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126176561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).