4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C24H20F3N3O4S — CID 70496151

About 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 70496151) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 70496151
• Molecular Formula: C24H20F3N3O4S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.11
• IUPAC Name: 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)s1
• InChI: InChI=1S/C24H20F3N3O4S/c1-12(2)14-4-6-16(7-5-14)20(31)18-19(15-8-10-17(11-9-15)34-24(25,26)27)30(22(33)21(18)32)23-29-28-13(3)35-23/h4-12,19,31H,1-3H3
• InChIKey: HZIUHKNXSGHBEB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 70496151) is 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)s1.

What is the InChIKey of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is HZIUHKNXSGHBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-12(2)14-4-6-16(7-5-14)20(31)18-19(15-8-10-17(11-9-15)34-24(25,26)27)30(22(33)21(18)32)23-29-28-13(3)35-23/h4-12,19,31H,1-3H3.

What are the key properties of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 503.50 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 70496151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).