N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C24H21ClN2O7S — CID 126162135

About N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126162135) has the molecular formula C24H21ClN2O7S and a molecular weight of 516.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126162135
• Molecular Formula: C24H21ClN2O7S
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.08
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC
• InChI: InChI=1S/C24H21ClN2O7S/c1-3-7-32-22-16(25)8-14(9-19(22)31-4-2)10-20-23(29)27(24(30)35-20)12-21(28)26-15-5-6-17-18(11-15)34-13-33-17/h3,5-6,8-11H,1,4,7,12-13H2,2H3,(H,26,28)/b20-10+
• InChIKey: DNGXZPXZPCRUTR-KEBDBYFISA-N
• XLogP: 4.71
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126162135) is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is DNGXZPXZPCRUTR-KEBDBYFISA-N. The full InChI is InChI=1S/C24H21ClN2O7S/c1-3-7-32-22-16(25)8-14(9-19(22)31-4-2)10-20-23(29)27(24(30)35-20)12-21(28)26-15-5-6-17-18(11-15)34-13-33-17/h3,5-6,8-11H,1,4,7,12-13H2,2H3,(H,26,28)/b20-10+.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 516.96 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126162135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).