4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid

C22H16N2O3S2 — CID 123747306

About 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid

4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid (PubChem CID 123747306) has the molecular formula C22H16N2O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid
• PubChem CID: 123747306
• Molecular Formula: C22H16N2O3S2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.06
• IUPAC Name: 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid
• SMILES: CN1C(=O)C(=Cc2cc(-c3ccc(C(=O)O)cc3)cs2)S/C1=N/c1ccccc1
• InChI: InChI=1S/C22H16N2O3S2/c1-24-20(25)19(29-22(24)23-17-5-3-2-4-6-17)12-18-11-16(13-28-18)14-7-9-15(10-8-14)21(26)27/h2-13H,1H3,(H,26,27)/b19-12?,23-22+
• InChIKey: JCYFPMNJOKXZNP-ZTNPKDBMSA-N
• XLogP: 5.35
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
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 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid?

The IUPAC name of 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid (CID 123747306) is 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid is CN1C(=O)C(=Cc2cc(-c3ccc(C(=O)O)cc3)cs2)S/C1=N/c1ccccc1.

What is the InChIKey of 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid?

The InChIKey is JCYFPMNJOKXZNP-ZTNPKDBMSA-N. The full InChI is InChI=1S/C22H16N2O3S2/c1-24-20(25)19(29-22(24)23-17-5-3-2-4-6-17)12-18-11-16(13-28-18)14-7-9-15(10-8-14)21(26)27/h2-13H,1H3,(H,26,27)/b19-12?,23-22+.

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

4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid has a molecular weight of 420.52 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid is sourced from PubChem (CID 123747306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).