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

C26H18Cl3IN2O5S — CID 126235451

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

N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126235451) has the molecular formula C26H18Cl3IN2O5S and a molecular weight of 703.77 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126235451
• Molecular Formula: C26H18Cl3IN2O5S
• Molecular Weight: 703.77 g/mol
• Exact Mass: 701.90
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H18Cl3IN2O5S/c1-36-21-9-14(8-19(30)24(21)37-13-15-6-7-16(27)11-18(15)29)10-22-25(34)32(26(35)38-22)12-23(33)31-20-5-3-2-4-17(20)28/h2-11H,12-13H2,1H3,(H,31,33)/b22-10+
• InChIKey: MFANKJIRTNJATI-LSHDLFTRSA-N
• XLogP: 7.51
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.77
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126235451) is N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is MFANKJIRTNJATI-LSHDLFTRSA-N. The full InChI is InChI=1S/C26H18Cl3IN2O5S/c1-36-21-9-14(8-19(30)24(21)37-13-15-6-7-16(27)11-18(15)29)10-22-25(34)32(26(35)38-22)12-23(33)31-20-5-3-2-4-17(20)28/h2-11H,12-13H2,1H3,(H,31,33)/b22-10+.

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

N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 703.77 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126235451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).