4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid

C26H24N4O6S — CID 2443884

About 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid

4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid (PubChem CID 2443884) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid
• PubChem CID: 2443884
• Molecular Formula: C26H24N4O6S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.14
• IUPAC Name: 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid
• SMILES: COCCCn1c(=O)/c(=C\c2ccc(NC(C)=O)cc2)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H24N4O6S/c1-16(31)28-19-8-4-17(5-9-19)14-22-24(33)30(12-3-13-36-2)25(37-22)21(15-27)23(32)29-20-10-6-18(7-11-20)26(34)35/h4-11,14H,3,12-13H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)/b22-14+,25-21-
• InChIKey: LUECLIYYDKEDEK-HVXMNXMMSA-N
• XLogP: 1.74
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid?

The IUPAC name of 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid (CID 2443884) is 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid is COCCCn1c(=O)/c(=C\c2ccc(NC(C)=O)cc2)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid?

The InChIKey is LUECLIYYDKEDEK-HVXMNXMMSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-16(31)28-19-8-4-17(5-9-19)14-22-24(33)30(12-3-13-36-2)25(37-22)21(15-27)23(32)29-20-10-6-18(7-11-20)26(34)35/h4-11,14H,3,12-13H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)/b22-14+,25-21-.

What are the key properties of 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid?

4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid has a molecular weight of 520.57 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid is sourced from PubChem (CID 2443884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).