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

C30H29N3O5S — CID 126358681

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

2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126358681) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126358681
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)cc2)cc1C
• InChI: InChI=1S/C30H29N3O5S/c1-18-8-11-23(14-20(18)3)31-28(35)17-38-24-12-9-22(10-13-24)15-26-29(36)33(30(37)39-26)16-27(34)32-25-7-5-6-19(2)21(25)4/h5-15H,16-17H2,1-4H3,(H,31,35)(H,32,34)/b26-15-
• InChIKey: GDADJTLDLWYEKO-YSMPRRRNSA-N
• XLogP: 5.61
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
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-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 126358681) is 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)cc2)cc1C.

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

The InChIKey is GDADJTLDLWYEKO-YSMPRRRNSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-18-8-11-23(14-20(18)3)31-28(35)17-38-24-12-9-22(10-13-24)15-26-29(36)33(30(37)39-26)16-27(34)32-25-7-5-6-19(2)21(25)4/h5-15H,16-17H2,1-4H3,(H,31,35)(H,32,34)/b26-15-.

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

2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 543.65 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126358681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).