4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C27H25N3O6S — CID 4024054

About 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 4024054) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• PubChem CID: 4024054
• Molecular Formula: C27H25N3O6S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.15
• IUPAC Name: 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• SMILES: COc1ccc(CN2C(=O)C(CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H25N3O6S/c1-35-21-11-3-17(4-12-21)16-30-25(32)23(37-27(30)29-20-9-13-22(36-2)14-10-20)15-24(31)28-19-7-5-18(6-8-19)26(33)34/h3-14,23H,15-16H2,1-2H3,(H,28,31)(H,33,34)/b29-27-
• InChIKey: MCMDLGOVAQYHHF-OHYPFYFLSA-N
• XLogP: 4.56
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 4024054) is 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is COc1ccc(CN2C(=O)C(CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The InChIKey is MCMDLGOVAQYHHF-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-35-21-11-3-17(4-12-21)16-30-25(32)23(37-27(30)29-20-9-13-22(36-2)14-10-20)15-24(31)28-19-7-5-18(6-8-19)26(33)34/h3-14,23H,15-16H2,1-2H3,(H,28,31)(H,33,34)/b29-27-.

What are the key properties of 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 519.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 4024054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).