N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C28H22Cl3IN2O6S — CID 126256414

About N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126256414) has the molecular formula C28H22Cl3IN2O6S and a molecular weight of 747.82 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126256414
• Molecular Formula: C28H22Cl3IN2O6S
• Molecular Weight: 747.82 g/mol
• Exact Mass: 745.93
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H22Cl3IN2O6S/c1-3-39-23-9-15(8-21(32)26(23)40-14-16-4-5-17(29)11-19(16)30)10-24-27(36)34(28(37)41-24)13-25(35)33-18-6-7-22(38-2)20(31)12-18/h4-12H,3,13-14H2,1-2H3,(H,33,35)/b24-10+
• InChIKey: LWEYRBZROFOHGR-YSURURNPSA-N
• XLogP: 7.91
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.82
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126256414) is N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is LWEYRBZROFOHGR-YSURURNPSA-N. The full InChI is InChI=1S/C28H22Cl3IN2O6S/c1-3-39-23-9-15(8-21(32)26(23)40-14-16-4-5-17(29)11-19(16)30)10-24-27(36)34(28(37)41-24)13-25(35)33-18-6-7-22(38-2)20(31)12-18/h4-12H,3,13-14H2,1-2H3,(H,33,35)/b24-10+.

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 747.82 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126256414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).