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

C27H27N3O9S — CID 126200552

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

N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126200552) has the molecular formula C27H27N3O9S and a molecular weight of 569.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126200552
• Molecular Formula: C27H27N3O9S
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.15
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C27H27N3O9S/c1-2-36-21-11-17(3-5-19(21)37-15-25(32)29-7-9-35-10-8-29)12-23-26(33)30(27(34)40-23)14-24(31)28-18-4-6-20-22(13-18)39-16-38-20/h3-6,11-13H,2,7-10,14-16H2,1H3,(H,28,31)/b23-12-
• InChIKey: KAEGDDUJQPSIFQ-FMCGGJTJSA-N
• XLogP: 2.73
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126200552) is N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)N1CCOCC1.

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

The InChIKey is KAEGDDUJQPSIFQ-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H27N3O9S/c1-2-36-21-11-17(3-5-19(21)37-15-25(32)29-7-9-35-10-8-29)12-23-26(33)30(27(34)40-23)14-24(31)28-18-4-6-20-22(13-18)39-16-38-20/h3-6,11-13H,2,7-10,14-16H2,1H3,(H,28,31)/b23-12-.

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

N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 569.59 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126200552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).