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

C30H28Cl2N2O5S — CID 126376016

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

2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126376016) has the molecular formula C30H28Cl2N2O5S and a molecular weight of 599.54 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126376016
• Molecular Formula: C30H28Cl2N2O5S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.11
• IUPAC Name: 2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H28Cl2N2O5S/c1-5-38-24-13-21(12-23(32)28(24)39-16-20-6-8-22(31)9-7-20)14-25-29(36)34(30(37)40-25)15-26(35)33-27-18(3)10-17(2)11-19(27)4/h6-14H,5,15-16H2,1-4H3,(H,33,35)/b25-14+
• InChIKey: CHNBLSHYAIHMTN-AFUMVMLFSA-N
• XLogP: 7.57
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	7.57
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 2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126376016) is 2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1.

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

The InChIKey is CHNBLSHYAIHMTN-AFUMVMLFSA-N. The full InChI is InChI=1S/C30H28Cl2N2O5S/c1-5-38-24-13-21(12-23(32)28(24)39-16-20-6-8-22(31)9-7-20)14-25-29(36)34(30(37)40-25)15-26(35)33-27-18(3)10-17(2)11-19(27)4/h6-14H,5,15-16H2,1-4H3,(H,33,35)/b25-14+.

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

2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 599.54 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126376016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).