2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

C30H30IN7O7S — CID 126269086

About 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126269086) has the molecular formula C30H30IN7O7S and a molecular weight of 759.58 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 126269086
• Molecular Formula: C30H30IN7O7S
• Molecular Weight: 759.58 g/mol
• Exact Mass: 759.10
• IUPAC Name: 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C30H30IN7O7S/c1-42-23-16-19(17-24-26(40)38(30(41)46-24)18-25(39)32-21-5-3-20(31)4-6-21)2-7-22(23)45-29-34-27(36-8-12-43-13-9-36)33-28(35-29)37-10-14-44-15-11-37/h2-7,16-17H,8-15,18H2,1H3,(H,32,39)/b24-17-
• InChIKey: KRLZPLAWMYPYOC-ULJHMMPZSA-N
• XLogP: 3.63
• TPSA: 148.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126269086) is 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1.

What is the InChIKey of 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The InChIKey is KRLZPLAWMYPYOC-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H30IN7O7S/c1-42-23-16-19(17-24-26(40)38(30(41)46-24)18-25(39)32-21-5-3-20(31)4-6-21)2-7-22(23)45-29-34-27(36-8-12-43-13-9-36)33-28(35-29)37-10-14-44-15-11-37/h2-7,16-17H,8-15,18H2,1H3,(H,32,39)/b24-17-.

What are the key properties of 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 759.58 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126269086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).