4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H20FN3O3S3 — CID 3521728

About 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 3521728) has the molecular formula C26H20FN3O3S3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 3521728
• Molecular Formula: C26H20FN3O3S3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.07
• IUPAC Name: 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2cccs2)c1
• InChI: InChI=1S/C26H20FN3O3S3/c1-14-5-6-15(2)18(12-14)22(31)20-21(19-4-3-11-34-19)30(24(33)23(20)32)25-28-29-26(36-25)35-13-16-7-9-17(27)10-8-16/h3-12,21,31H,13H2,1-2H3
• InChIKey: DYZQIJLPOOHIDH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 3521728) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2cccs2)c1.

What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is DYZQIJLPOOHIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3S3/c1-14-5-6-15(2)18(12-14)22(31)20-21(19-4-3-11-34-19)30(24(33)23(20)32)25-28-29-26(36-25)35-13-16-7-9-17(27)10-8-16/h3-12,21,31H,13H2,1-2H3.

What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 537.66 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3521728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).