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

C30H25F2N3O4S2 — CID 3252964

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

4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 3252964) has the molecular formula C30H25F2N3O4S2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 3252964
• Molecular Formula: C30H25F2N3O4S2
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.13
• IUPAC Name: 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H25F2N3O4S2/c1-2-3-16-39-22-14-10-19(11-15-22)26(36)24-25(18-8-12-21(31)13-9-18)35(28(38)27(24)37)29-33-34-30(41-29)40-17-20-6-4-5-7-23(20)32/h4-15,25,36H,2-3,16-17H2,1H3
• InChIKey: NVURGBIEKPBWJN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	6.91
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': 'Aliphatic_long_chain', '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-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 3252964) is 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccc(F)cc2)cc1.

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

The InChIKey is NVURGBIEKPBWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O4S2/c1-2-3-16-39-22-14-10-19(11-15-22)26(36)24-25(18-8-12-21(31)13-9-18)35(28(38)27(24)37)29-33-34-30(41-29)40-17-20-6-4-5-7-23(20)32/h4-15,25,36H,2-3,16-17H2,1H3.

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

4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 593.68 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3252964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).