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

C28H22BrN3O6S — CID 126159507

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

2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126159507) has the molecular formula C28H22BrN3O6S and a molecular weight of 608.47 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126159507
• Molecular Formula: C28H22BrN3O6S
• Molecular Weight: 608.47 g/mol
• Exact Mass: 607.04
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C28H22BrN3O6S/c1-36-21-9-7-20(8-10-21)31-25(33)15-32-27(34)24(39-28(32)35)13-19-11-22(29)26(23(12-19)37-2)38-16-18-5-3-17(14-30)4-6-18/h3-13H,15-16H2,1-2H3,(H,31,33)/b24-13+
• InChIKey: MAFUQGWNOFGXDT-ZMOGYAJESA-N
• XLogP: 5.59
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126159507) is 2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccc(C#N)cc4)c(OC)c3)C2=O)cc1.

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

The InChIKey is MAFUQGWNOFGXDT-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H22BrN3O6S/c1-36-21-9-7-20(8-10-21)31-25(33)15-32-27(34)24(39-28(32)35)13-19-11-22(29)26(23(12-19)37-2)38-16-18-5-3-17(14-30)4-6-18/h3-13H,15-16H2,1-2H3,(H,31,33)/b24-13+.

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

2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 608.47 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126159507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).