N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide

C31H29N3O7S — CID 126208595

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126208595) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126208595
• Molecular Formula: C31H29N3O7S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.17
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1
• InChI: InChI=1S/C31H29N3O7S/c1-19(2)23-5-3-4-6-24(23)33-29(36)18-41-22-10-7-20(8-11-22)15-27-30(37)34(31(38)42-27)17-28(35)32-21-9-12-25-26(16-21)40-14-13-39-25/h3-12,15-16,19H,13-14,17-18H2,1-2H3,(H,32,35)(H,33,36)/b27-15+
• InChIKey: RRRFSHLCRSCKOM-JFLMPSFJSA-N
• XLogP: 5.27
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126208595) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide is CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is RRRFSHLCRSCKOM-JFLMPSFJSA-N. The full InChI is InChI=1S/C31H29N3O7S/c1-19(2)23-5-3-4-6-24(23)33-29(36)18-41-22-10-7-20(8-11-22)15-27-30(37)34(31(38)42-27)17-28(35)32-21-9-12-25-26(16-21)40-14-13-39-25/h3-12,15-16,19H,13-14,17-18H2,1-2H3,(H,32,35)(H,33,36)/b27-15+.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 587.65 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126208595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).