4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C22H23N3O5S — CID 3581859

About 4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 3581859) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• PubChem CID: 3581859
• Molecular Formula: C22H23N3O5S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.14
• IUPAC Name: 4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• SMILES: O=C(CC1S/C(=N\c2ccccc2)N(CCCCO)C1=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C22H23N3O5S/c26-13-5-4-12-25-20(28)18(31-22(25)24-16-6-2-1-3-7-16)14-19(27)23-17-10-8-15(9-11-17)21(29)30/h1-3,6-11,18,26H,4-5,12-14H2,(H,23,27)(H,29,30)/b24-22-
• InChIKey: SEUUUZPWUGSVIQ-GYHWCHFESA-N
• XLogP: 3.12
• TPSA: 119.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 3581859) is 4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is O=C(CC1S/C(=N\c2ccccc2)N(CCCCO)C1=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is SEUUUZPWUGSVIQ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N3O5S/c26-13-5-4-12-25-20(28)18(31-22(25)24-16-6-2-1-3-7-16)14-19(27)23-17-10-8-15(9-11-17)21(29)30/h1-3,6-11,18,26H,4-5,12-14H2,(H,23,27)(H,29,30)/b24-22-.

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

4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 441.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3581859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).