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

C28H21FN4O5S2 — CID 3511571

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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3511571) has the molecular formula C28H21FN4O5S2 and a molecular weight of 576.63 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 3511571
• Molecular Formula: C28H21FN4O5S2
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.09
• IUPAC Name: 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C28H21FN4O5S2/c1-15-10-11-16(2)20(12-15)24(34)22-23(17-7-5-8-19(13-17)33(37)38)32(26(36)25(22)35)27-30-31-28(40-27)39-14-18-6-3-4-9-21(18)29/h3-13,23,34H,14H2,1-2H3
• InChIKey: LTPISEXHBCHIKF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 126.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 3511571) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is LTPISEXHBCHIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O5S2/c1-15-10-11-16(2)20(12-15)24(34)22-23(17-7-5-8-19(13-17)33(37)38)32(26(36)25(22)35)27-30-31-28(40-27)39-14-18-6-3-4-9-21(18)29/h3-13,23,34H,14H2,1-2H3.

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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 576.63 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3511571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).