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

C28H22ClN3O5S — CID 126281844

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

2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126281844) has the molecular formula C28H22ClN3O5S and a molecular weight of 548.02 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126281844
• Molecular Formula: C28H22ClN3O5S
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1C#N
• InChI: InChI=1S/C28H22ClN3O5S/c1-17-7-9-21(10-8-17)31-25(33)15-32-27(34)24(38-28(32)35)13-18-11-22(29)26(23(12-18)36-2)37-16-20-6-4-3-5-19(20)14-30/h3-13H,15-16H2,1-2H3,(H,31,33)/b24-13-
• InChIKey: LEWIGFCMNLSPLC-CFRMEGHHSA-N
• XLogP: 5.78
• 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	548.02
LogP ≤ 5	5.78
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-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 126281844) is 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCc1ccccc1C#N.

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

The InChIKey is LEWIGFCMNLSPLC-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H22ClN3O5S/c1-17-7-9-21(10-8-17)31-25(33)15-32-27(34)24(38-28(32)35)13-18-11-22(29)26(23(12-18)36-2)37-16-20-6-4-3-5-19(20)14-30/h3-13H,15-16H2,1-2H3,(H,31,33)/b24-13-.

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

2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 548.02 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126281844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).