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

C29H27FN2O5S — CID 126166682

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

N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126166682) has the molecular formula C29H27FN2O5S and a molecular weight of 534.61 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126166682
• Molecular Formula: C29H27FN2O5S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C29H27FN2O5S/c1-4-36-24-14-21(10-13-23(24)37-17-20-8-11-22(30)12-9-20)15-25-28(34)32(29(35)38-25)16-26(33)31-27-18(2)6-5-7-19(27)3/h5-15H,4,16-17H2,1-3H3,(H,31,33)/b25-15-
• InChIKey: WTYSKUJPRPFXGK-MYYYXRDXSA-N
• XLogP: 6.10
• 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	534.61
LogP ≤ 5	6.10
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 N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126166682) is N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCc1ccc(F)cc1.

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

The InChIKey is WTYSKUJPRPFXGK-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H27FN2O5S/c1-4-36-24-14-21(10-13-23(24)37-17-20-8-11-22(30)12-9-20)15-25-28(34)32(29(35)38-25)16-26(33)31-27-18(2)6-5-7-19(27)3/h5-15H,4,16-17H2,1-3H3,(H,31,33)/b25-15-.

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

N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 534.61 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126166682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).