4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C25H19N3O3S — CID 3763381

About 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 3763381) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 3763381
• Molecular Formula: C25H19N3O3S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.11
• IUPAC Name: 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)C2c2cccc3ccccc23)cc1
• InChI: InChI=1S/C25H19N3O3S/c1-14-10-12-17(13-11-14)22(29)20-21(19-9-5-7-16-6-3-4-8-18(16)19)28(24(31)23(20)30)25-27-26-15(2)32-25/h3-13,21,29H,1-2H3
• InChIKey: WWWCYSAVEZMJJF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 3763381) is 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)C2c2cccc3ccccc23)cc1.

What is the InChIKey of 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is WWWCYSAVEZMJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-14-10-12-17(13-11-14)22(29)20-21(19-9-5-7-16-6-3-4-8-18(16)19)28(24(31)23(20)30)25-27-26-15(2)32-25/h3-13,21,29H,1-2H3.

What are the key properties of 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 441.51 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3763381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).