3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C26H22N2O3S — CID 18846580

About 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846580) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 18846580
• Molecular Formula: C26H22N2O3S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.14
• IUPAC Name: 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: C/C(=C1/S/C(=N\c2cccc(C(=O)O)c2)N(c2ccccc2)C1=O)c1ccc(C)c(C)c1
• InChI: InChI=1S/C26H22N2O3S/c1-16-12-13-19(14-17(16)2)18(3)23-24(29)28(22-10-5-4-6-11-22)26(32-23)27-21-9-7-8-20(15-21)25(30)31/h4-15H,1-3H3,(H,30,31)/b23-18-,27-26-
• InChIKey: ZNEJYVVOQKQHDP-MELLALHUSA-N
• XLogP: 6.20
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846580) is 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C/C(=C1/S/C(=N\c2cccc(C(=O)O)c2)N(c2ccccc2)C1=O)c1ccc(C)c(C)c1.

What is the InChIKey of 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is ZNEJYVVOQKQHDP-MELLALHUSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-16-12-13-19(14-17(16)2)18(3)23-24(29)28(22-10-5-4-6-11-22)26(32-23)27-21-9-7-8-20(15-21)25(30)31/h4-15H,1-3H3,(H,30,31)/b23-18-,27-26-.

What are the key properties of 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 442.54 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).