2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C30H29N3O6S — CID 126379043

About 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126379043) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126379043
• Molecular Formula: C30H29N3O6S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1
• InChI: InChI=1S/C30H29N3O6S/c1-18-13-19(2)28(20(3)14-18)32-26(34)16-33-29(36)25(40-30(33)37)15-21-9-11-22(12-10-21)39-17-27(35)31-23-7-5-6-8-24(23)38-4/h5-15H,16-17H2,1-4H3,(H,31,35)(H,32,34)/b25-15-
• InChIKey: PUXWDXVCDSBNQM-MYYYXRDXSA-N
• XLogP: 5.31
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126379043) is 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1.

What is the InChIKey of 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is PUXWDXVCDSBNQM-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-18-13-19(2)28(20(3)14-18)32-26(34)16-33-29(36)25(40-30(33)37)15-21-9-11-22(12-10-21)39-17-27(35)31-23-7-5-6-8-24(23)38-4/h5-15H,16-17H2,1-4H3,(H,31,35)(H,32,34)/b25-15-.

What are the key properties of 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 559.64 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126379043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).