2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide

C30H26F3N3O6S — CID 126273341

About 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide

2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 126273341) has the molecular formula C30H26F3N3O6S and a molecular weight of 613.61 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
• PubChem CID: 126273341
• Molecular Formula: C30H26F3N3O6S
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.15
• IUPAC Name: 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C30H26F3N3O6S/c1-4-41-23-12-18(6-10-22(23)42-15-26(38)34-19-7-5-16(2)17(3)11-19)13-24-29(39)36(30(40)43-24)14-25(37)35-21-9-8-20(31)27(32)28(21)33/h5-13H,4,14-15H2,1-3H3,(H,34,38)(H,35,37)/b24-13+
• InChIKey: MDYPXQKKKSOGDO-ZMOGYAJESA-N
• XLogP: 5.81
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 126273341) is 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

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

The InChIKey is MDYPXQKKKSOGDO-ZMOGYAJESA-N. The full InChI is InChI=1S/C30H26F3N3O6S/c1-4-41-23-12-18(6-10-22(23)42-15-26(38)34-19-7-5-16(2)17(3)11-19)13-24-29(39)36(30(40)43-24)14-25(37)35-21-9-8-20(31)27(32)28(21)33/h5-13H,4,14-15H2,1-3H3,(H,34,38)(H,35,37)/b24-13+.

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

2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 613.61 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 126273341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).