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

C27H23FN2O5S — CID 4766039

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

4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4766039) has the molecular formula C27H23FN2O5S and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4766039
• Molecular Formula: C27H23FN2O5S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.13
• IUPAC Name: 4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1cccc(F)c1
• InChI: InChI=1S/C27H23FN2O5S/c1-3-34-23-14-17(7-12-22(23)35-16-18-5-4-6-20(28)13-18)15-24-25(31)30(2)27(36-24)29-21-10-8-19(9-11-21)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)/b24-15?,29-27+
• InChIKey: GIYLBUYKUSXTHF-SWRDBWGUSA-N
• XLogP: 5.74
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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 4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4766039) is 4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(C=C2S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCc1cccc(F)c1.

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

The InChIKey is GIYLBUYKUSXTHF-SWRDBWGUSA-N. The full InChI is InChI=1S/C27H23FN2O5S/c1-3-34-23-14-17(7-12-22(23)35-16-18-5-4-6-20(28)13-18)15-24-25(31)30(2)27(36-24)29-21-10-8-19(9-11-21)26(32)33/h4-15H,3,16H2,1-2H3,(H,32,33)/b24-15?,29-27+.

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

4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 506.56 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4766039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).