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

C27H23ClN2O4S — CID 126156420

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

2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 126156420) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-[(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-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 126156420
• Molecular Formula: C27H23ClN2O4S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-[(5E)-5-[[3-[(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/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O
• InChI: InChI=1S/C27H23ClN2O4S/c1-17-5-3-6-18(2)25(17)29-24(31)15-30-26(32)23(35-27(30)33)14-20-7-4-8-22(13-20)34-16-19-9-11-21(28)12-10-19/h3-14H,15-16H2,1-2H3,(H,29,31)/b23-14+
• InChIKey: AKKXCVKPXSVKPO-OEAKJJBVSA-N
• XLogP: 6.21
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	6.21
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-[[3-[(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-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (CID 126156420) is 2-[(5E)-5-[[3-[(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-[[3-[(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-[[3-[(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/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O.

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

The InChIKey is AKKXCVKPXSVKPO-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-17-5-3-6-18(2)25(17)29-24(31)15-30-26(32)23(35-27(30)33)14-20-7-4-8-22(13-20)34-16-19-9-11-21(28)12-10-19/h3-14H,15-16H2,1-2H3,(H,29,31)/b23-14+.

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

2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 507.01 g/mol, XLogP of 6.21, 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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 126156420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).