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

C28H21Cl2N3O5S — CID 126126003

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

2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126126003) has the molecular formula C28H21Cl2N3O5S and a molecular weight of 582.47 g/mol. Its IUPAC name is 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126126003
• Molecular Formula: C28H21Cl2N3O5S
• Molecular Weight: 582.47 g/mol
• Exact Mass: 581.06
• IUPAC Name: 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C28H21Cl2N3O5S/c1-2-37-21-9-7-20(8-10-21)32-25(34)15-33-27(35)24(39-28(33)36)13-17-11-22(29)26(23(30)12-17)38-16-19-6-4-3-5-18(19)14-31/h3-13H,2,15-16H2,1H3,(H,32,34)/b24-13+
• InChIKey: SQVUFDKCPXVDST-ZMOGYAJESA-N
• XLogP: 6.52
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126126003) is 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C2=O)cc1.

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

The InChIKey is SQVUFDKCPXVDST-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H21Cl2N3O5S/c1-2-37-21-9-7-20(8-10-21)32-25(34)15-33-27(35)24(39-28(33)36)13-17-11-22(29)26(23(30)12-17)38-16-19-6-4-3-5-18(19)14-31/h3-13H,2,15-16H2,1H3,(H,32,34)/b24-13+.

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

2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 582.47 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126126003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).