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

C24H18N2O4S — CID 18846579

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

3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846579) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 18846579
• Molecular Formula: C24H18N2O4S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.10
• IUPAC Name: 3-[[(5Z)-5-[1-(4-hydroxyphenyl)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(O)cc1
• InChI: InChI=1S/C24H18N2O4S/c1-15(16-10-12-20(27)13-11-16)21-22(28)26(19-8-3-2-4-9-19)24(31-21)25-18-7-5-6-17(14-18)23(29)30/h2-14,27H,1H3,(H,29,30)/b21-15-,25-24-
• InChIKey: NBBJIAXGZLQJGT-PSYZWBJOSA-N
• XLogP: 5.29
• TPSA: 90.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846579) is 3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5Z)-5-[1-(4-hydroxyphenyl)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(O)cc1.

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

The InChIKey is NBBJIAXGZLQJGT-PSYZWBJOSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-15(16-10-12-20(27)13-11-16)21-22(28)26(19-8-3-2-4-9-19)24(31-21)25-18-7-5-6-17(14-18)23(29)30/h2-14,27H,1H3,(H,29,30)/b21-15-,25-24-.

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

3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 430.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).