4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C25H28N2O5S — CID 126067484

About 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126067484) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126067484
• Molecular Formula: C25H28N2O5S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.17
• IUPAC Name: 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCCCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cccc1OC
• InChI: InChI=1S/C25H28N2O5S/c1-4-6-7-15-32-22-18(9-8-10-20(22)31-3)16-21-23(28)27(5-2)25(33-21)26-19-13-11-17(12-14-19)24(29)30/h8-14,16H,4-7,15H2,1-3H3,(H,29,30)/b21-16+,26-25-
• InChIKey: VDVZOMZKGMYIKH-BUJLGMMKSA-N
• XLogP: 5.59
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126067484) is 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cccc1OC.

What is the InChIKey of 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is VDVZOMZKGMYIKH-BUJLGMMKSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-4-6-7-15-32-22-18(9-8-10-20(22)31-3)16-21-23(28)27(5-2)25(33-21)26-19-13-11-17(12-14-19)24(29)30/h8-14,16H,4-7,15H2,1-3H3,(H,29,30)/b21-16+,26-25-.

What are the key properties of 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 468.58 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126067484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).