3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H26N2O5S — CID 126060652

About 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126060652) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126060652
• Molecular Formula: C24H26N2O5S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.16
• IUPAC Name: 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC
• InChI: InChI=1S/C24H26N2O5S/c1-4-6-12-31-19-11-10-16(13-20(19)30-5-2)14-21-22(27)26(3)24(32-21)25-18-9-7-8-17(15-18)23(28)29/h7-11,13-15H,4-6,12H2,1-3H3,(H,28,29)/b21-14+,25-24-
• InChIKey: IKKNTPJCDGXKPN-MDIFQPDJSA-N
• XLogP: 5.20
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.20
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 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126060652) is 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC.

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

The InChIKey is IKKNTPJCDGXKPN-MDIFQPDJSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-4-6-12-31-19-11-10-16(13-20(19)30-5-2)14-21-22(27)26(3)24(32-21)25-18-9-7-8-17(15-18)23(28)29/h7-11,13-15H,4-6,12H2,1-3H3,(H,28,29)/b21-14+,25-24-.

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

3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 454.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126060652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).