2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

C26H19Cl2FN2O5S — CID 126280746

About 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 126280746) has the molecular formula C26H19Cl2FN2O5S and a molecular weight of 561.42 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
• PubChem CID: 126280746
• Molecular Formula: C26H19Cl2FN2O5S
• Molecular Weight: 561.42 g/mol
• Exact Mass: 560.04
• IUPAC Name: 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4c(F)cccc4Cl)c3)C2=O)cc1Cl
• InChI: InChI=1S/C26H19Cl2FN2O5S/c1-35-22-9-8-16(12-20(22)28)30-24(32)13-31-25(33)23(37-26(31)34)11-15-4-2-5-17(10-15)36-14-18-19(27)6-3-7-21(18)29/h2-12H,13-14H2,1H3,(H,30,32)/b23-11+
• InChIKey: PYJQLOULQQLLLA-FOKLQQMPSA-N
• XLogP: 6.40
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 126280746) is 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4c(F)cccc4Cl)c3)C2=O)cc1Cl.

What is the InChIKey of 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

The InChIKey is PYJQLOULQQLLLA-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H19Cl2FN2O5S/c1-35-22-9-8-16(12-20(22)28)30-24(32)13-31-25(33)23(37-26(31)34)11-15-4-2-5-17(10-15)36-14-18-19(27)6-3-7-21(18)29/h2-12H,13-14H2,1H3,(H,30,32)/b23-11+.

What are the key properties of 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 561.42 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 126280746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).