2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

C27H22BrClN2O4S — CID 126167513

About 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 126167513) has the molecular formula C27H22BrClN2O4S and a molecular weight of 585.91 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 126167513
• Molecular Formula: C27H22BrClN2O4S
• Molecular Weight: 585.91 g/mol
• Exact Mass: 584.02
• IUPAC Name: 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C27H22BrClN2O4S/c1-16-4-3-5-17(2)25(16)30-24(32)14-31-26(33)23(36-27(31)34)13-19-12-20(28)8-11-22(19)35-15-18-6-9-21(29)10-7-18/h3-13H,14-15H2,1-2H3,(H,30,32)/b23-13+
• InChIKey: ZOWWOEOLAHIGLX-YDZHTSKRSA-N
• XLogP: 6.97
• 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	585.91
LogP ≤ 5	6.97
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-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (CID 126167513) is 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O.

What is the InChIKey of 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is ZOWWOEOLAHIGLX-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H22BrClN2O4S/c1-16-4-3-5-17(2)25(16)30-24(32)14-31-26(33)23(36-27(31)34)13-19-12-20(28)8-11-22(19)35-15-18-6-9-21(29)10-7-18/h3-13H,14-15H2,1-2H3,(H,30,32)/b23-13+.

What are the key properties of 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 585.91 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 126167513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).