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

C27H20FN3O4S — CID 4634392

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

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4634392) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4634392
• Molecular Formula: C27H20FN3O4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.12
• IUPAC Name: 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2cccc(OCc3ccccc3)c2)s1
• InChI: InChI=1S/C27H20FN3O4S/c1-16-29-30-27(36-16)31-23(19-8-5-9-21(14-19)35-15-17-6-3-2-4-7-17)22(25(33)26(31)34)24(32)18-10-12-20(28)13-11-18/h2-14,23,32H,15H2,1H3
• InChIKey: PLZRGWRCZFKQIS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	5.19
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-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4634392) is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2cccc(OCc3ccccc3)c2)s1.

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

The InChIKey is PLZRGWRCZFKQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c1-16-29-30-27(36-16)31-23(19-8-5-9-21(14-19)35-15-17-6-3-2-4-7-17)22(25(33)26(31)34)24(32)18-10-12-20(28)13-11-18/h2-14,23,32H,15H2,1H3.

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

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4634392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).