methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C26H21FN2O4S — CID 4772374

About methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4772374) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4772374
• Molecular Formula: C26H21FN2O4S
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.12
• IUPAC Name: methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2\SC(=Cc3ccc(OCc4cccc(F)c4)cc3)C(=O)N2C)cc1
• InChI: InChI=1S/C26H21FN2O4S/c1-29-24(30)23(34-26(29)28-21-10-8-19(9-11-21)25(31)32-2)15-17-6-12-22(13-7-17)33-16-18-4-3-5-20(27)14-18/h3-15H,16H2,1-2H3/b23-15?,28-26-
• InChIKey: ZSVRHPQKFPQKSE-OIRCEPEZSA-N
• XLogP: 5.43
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4772374) is methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\SC(=Cc3ccc(OCc4cccc(F)c4)cc3)C(=O)N2C)cc1.

What is the InChIKey of methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is ZSVRHPQKFPQKSE-OIRCEPEZSA-N. The full InChI is InChI=1S/C26H21FN2O4S/c1-29-24(30)23(34-26(29)28-21-10-8-19(9-11-21)25(31)32-2)15-17-6-12-22(13-7-17)33-16-18-4-3-5-20(27)14-18/h3-15H,16H2,1-2H3/b23-15?,28-26-.

What are the key properties of methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 476.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4772374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).