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

C28H25FN2O5S — CID 4772053

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

methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4772053) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4772053
• Molecular Formula: C28H25FN2O5S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.15
• IUPAC Name: methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOc1cc(C=C2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H25FN2O5S/c1-4-35-24-15-19(7-14-23(24)36-17-18-5-10-21(29)11-6-18)16-25-26(32)31(2)28(37-25)30-22-12-8-20(9-13-22)27(33)34-3/h5-16H,4,17H2,1-3H3/b25-16?,30-28+
• InChIKey: PQLPTCGZIFJWGH-MJCXVZHXSA-N
• XLogP: 5.82
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4772053) is methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1cc(C=C2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCc1ccc(F)cc1.

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

The InChIKey is PQLPTCGZIFJWGH-MJCXVZHXSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-4-35-24-15-19(7-14-23(24)36-17-18-5-10-21(29)11-6-18)16-25-26(32)31(2)28(37-25)30-22-12-8-20(9-13-22)27(33)34-3/h5-16H,4,17H2,1-3H3/b25-16?,30-28+.

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

methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 520.58 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4772053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).