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

C29H25N3O5S — CID 126279347

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

2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 126279347) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 126279347
• Molecular Formula: C29H25N3O5S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.15
• IUPAC Name: 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C29H25N3O5S/c1-18-10-19(2)12-23(11-18)31-27(33)16-32-28(34)26(38-29(32)35)14-20-8-9-24(25(13-20)36-3)37-17-22-7-5-4-6-21(22)15-30/h4-14H,16-17H2,1-3H3,(H,31,33)/b26-14-
• InChIKey: IVZYTSPSFPGSIA-WGARJPEWSA-N
• XLogP: 5.44
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide (CID 126279347) is 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1C#N.

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

The InChIKey is IVZYTSPSFPGSIA-WGARJPEWSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-18-10-19(2)12-23(11-18)31-27(33)16-32-28(34)26(38-29(32)35)14-20-8-9-24(25(13-20)36-3)37-17-22-7-5-4-6-21(22)15-30/h4-14H,16-17H2,1-3H3,(H,31,33)/b26-14-.

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

2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 527.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126279347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).