2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

C26H21FN2O4S2 — CID 126164320

About 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126164320) has the molecular formula C26H21FN2O4S2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 126164320
• Molecular Formula: C26H21FN2O4S2
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.09
• IUPAC Name: 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)c1
• InChI: InChI=1S/C26H21FN2O4S2/c1-34-21-7-4-6-20(14-21)28-24(30)15-29-25(31)23(35-26(29)32)13-18-5-2-3-8-22(18)33-16-17-9-11-19(27)12-10-17/h2-14H,15-16H2,1H3,(H,28,30)/b23-13-
• InChIKey: XFDLXTJCXMLLNX-QRVIBDJDSA-N
• XLogP: 5.80
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.80
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-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 126164320) is 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)c1.

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

The InChIKey is XFDLXTJCXMLLNX-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H21FN2O4S2/c1-34-21-7-4-6-20(14-21)28-24(30)15-29-25(31)23(35-26(29)32)13-18-5-2-3-8-22(18)33-16-17-9-11-19(27)12-10-17/h2-14H,15-16H2,1H3,(H,28,30)/b23-13-.

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

2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 508.60 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126164320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).