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

C27H22ClFN2O4S — CID 126171557

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

2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126171557) has the molecular formula C27H22ClFN2O4S and a molecular weight of 525.00 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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126171557
• Molecular Formula: C27H22ClFN2O4S
• Molecular Weight: 525.00 g/mol
• Exact Mass: 524.10
• IUPAC Name: 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4c(F)cccc4Cl)c3)C2=O)cc1C
• InChI: InChI=1S/C27H22ClFN2O4S/c1-16-9-10-19(11-17(16)2)30-25(32)14-31-26(33)24(36-27(31)34)13-18-5-3-6-20(12-18)35-15-21-22(28)7-4-8-23(21)29/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-13+
• InChIKey: VSBMGKMBKPTNIK-ZMOGYAJESA-N
• XLogP: 6.35
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.00
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide (CID 126171557) is 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4c(F)cccc4Cl)c3)C2=O)cc1C.

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-(3,4-dimethylphenyl)acetamide?

The InChIKey is VSBMGKMBKPTNIK-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H22ClFN2O4S/c1-16-9-10-19(11-17(16)2)30-25(32)14-31-26(33)24(36-27(31)34)13-18-5-3-6-20(12-18)35-15-21-22(28)7-4-8-23(21)29/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-13+.

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-(3,4-dimethylphenyl)acetamide?

2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 525.00 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126171557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).