4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C31H22N4O6S — CID 172511061

About 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 172511061) has the molecular formula C31H22N4O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 172511061
• Molecular Formula: C31H22N4O6S
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.13
• IUPAC Name: 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: COc1ccc(/N=N/c2ccc(O)c(C=C3S/C(=N\c4ccc(C(=O)O)cc4)N(C(=O)c4ccccc4)C3=O)c2)cc1
• InChI: InChI=1S/C31H22N4O6S/c1-41-25-14-11-23(12-15-25)33-34-24-13-16-26(36)21(17-24)18-27-29(38)35(28(37)19-5-3-2-4-6-19)31(42-27)32-22-9-7-20(8-10-22)30(39)40/h2-18,36H,1H3,(H,39,40)/b27-18?,32-31-,34-33+
• InChIKey: ARTQMTUWNCCDPA-XNHQBRCDSA-N
• XLogP: 6.96
• TPSA: 141.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 172511061) is 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1ccc(/N=N/c2ccc(O)c(C=C3S/C(=N\c4ccc(C(=O)O)cc4)N(C(=O)c4ccccc4)C3=O)c2)cc1.

What is the InChIKey of 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is ARTQMTUWNCCDPA-XNHQBRCDSA-N. The full InChI is InChI=1S/C31H22N4O6S/c1-41-25-14-11-23(12-15-25)33-34-24-13-16-26(36)21(17-24)18-27-29(38)35(28(37)19-5-3-2-4-6-19)31(42-27)32-22-9-7-20(8-10-22)30(39)40/h2-18,36H,1H3,(H,39,40)/b27-18?,32-31-,34-33+.

What are the key properties of 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 578.61 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-benzoyl-5-[[2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 172511061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).