N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C30H25IN2O7S — CID 3488234

About N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 3488234) has the molecular formula C30H25IN2O7S and a molecular weight of 684.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 3488234
• Molecular Formula: C30H25IN2O7S
• Molecular Weight: 684.51 g/mol
• Exact Mass: 684.04
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: C=CCc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C30H25IN2O7S/c1-3-4-20-11-19(12-25(37-2)28(20)38-16-18-5-7-21(31)8-6-18)13-26-29(35)33(30(36)41-26)15-27(34)32-22-9-10-23-24(14-22)40-17-39-23/h3,5-14H,1,4,15-17H2,2H3,(H,32,34)
• InChIKey: UJHICHNWAWWOSM-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.51
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 3488234) is N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is C=CCc1cc(C=C2SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccc(I)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is UJHICHNWAWWOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25IN2O7S/c1-3-4-20-11-19(12-25(37-2)28(20)38-16-18-5-7-21(31)8-6-18)13-26-29(35)33(30(36)41-26)15-27(34)32-22-9-10-23-24(14-22)40-17-39-23/h3,5-14H,1,4,15-17H2,2H3,(H,32,34).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 684.51 g/mol, XLogP of 6.01, 10 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-[5-[[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 3488234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).