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

C30H29N3O6S — CID 126280544

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

2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126280544) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126280544
• Molecular Formula: C30H29N3O6S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2OC)cc1
• InChI: InChI=1S/C30H29N3O6S/c1-4-20-8-11-22(12-9-20)31-28(35)18-39-24-13-10-21(15-25(24)38-3)16-26-29(36)33(30(37)40-26)17-27(34)32-23-7-5-6-19(2)14-23/h5-16H,4,17-18H2,1-3H3,(H,31,35)(H,32,34)/b26-16-
• InChIKey: WMRRTOOANITGEL-QQXSKIMKSA-N
• XLogP: 5.26
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.26
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-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126280544) is 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2OC)cc1.

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

The InChIKey is WMRRTOOANITGEL-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-4-20-8-11-22(12-9-20)31-28(35)18-39-24-13-10-21(15-25(24)38-3)16-26-29(36)33(30(37)40-26)17-27(34)32-23-7-5-6-19(2)14-23/h5-16H,4,17-18H2,1-3H3,(H,31,35)(H,32,34)/b26-16-.

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

2-[(5Z)-5-[[4-[2-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 559.64 g/mol, XLogP of 5.26, 10 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-(4-ethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126280544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).