4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C26H21ClFN3O4S — CID 98308143

About 4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 98308143) has the molecular formula C26H21ClFN3O4S and a molecular weight of 525.99 g/mol. Its IUPAC name is 4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• PubChem CID: 98308143
• Molecular Formula: C26H21ClFN3O4S
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.09
• IUPAC Name: 4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• SMILES: O=C(C[C@@H]1S/C(=N\c2ccc(Cl)cc2)N(CCc2ccc(F)cc2)C1=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H21ClFN3O4S/c27-18-5-11-21(12-6-18)30-26-31(14-13-16-1-7-19(28)8-2-16)24(33)22(36-26)15-23(32)29-20-9-3-17(4-10-20)25(34)35/h1-12,22H,13-15H2,(H,29,32)(H,34,35)/b30-26-/t22-/m0/s1
• InChIKey: XDXSNCJHDYFLKV-LVQIJYKZSA-N
• XLogP: 5.38
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 98308143) is 4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is O=C(C[C@@H]1S/C(=N\c2ccc(Cl)cc2)N(CCc2ccc(F)cc2)C1=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is XDXSNCJHDYFLKV-LVQIJYKZSA-N. The full InChI is InChI=1S/C26H21ClFN3O4S/c27-18-5-11-21(12-6-18)30-26-31(14-13-16-1-7-19(28)8-2-16)24(33)22(36-26)15-23(32)29-20-9-3-17(4-10-20)25(34)35/h1-12,22H,13-15H2,(H,29,32)(H,34,35)/b30-26-/t22-/m0/s1.

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

4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 525.99 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 98308143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).