N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C28H24IN3O7S — CID 126339027

About N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126339027) has the molecular formula C28H24IN3O7S and a molecular weight of 673.49 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126339027
• Molecular Formula: C28H24IN3O7S
• Molecular Weight: 673.49 g/mol
• Exact Mass: 673.04
• IUPAC Name: N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC
• InChI: InChI=1S/C28H24IN3O7S/c1-37-21-6-4-3-5-20(21)31-26(34)16-39-22-12-7-17(13-23(22)38-2)14-24-27(35)32(28(36)40-24)15-25(33)30-19-10-8-18(29)9-11-19/h3-14H,15-16H2,1-2H3,(H,30,33)(H,31,34)/b24-14-
• InChIKey: SBTJDTAZJOSVJQ-OYKKKHCWSA-N
• XLogP: 5.00
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.49
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126339027) is N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC.

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

The InChIKey is SBTJDTAZJOSVJQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H24IN3O7S/c1-37-21-6-4-3-5-20(21)31-26(34)16-39-22-12-7-17(13-23(22)38-2)14-24-27(35)32(28(36)40-24)15-25(33)30-19-10-8-18(29)9-11-19/h3-14H,15-16H2,1-2H3,(H,30,33)(H,31,34)/b24-14-.

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

N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 673.49 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126339027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).