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

C31H27F2N3O5S2 — CID 18815739

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

(4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 18815739) has the molecular formula C31H27F2N3O5S2 and a molecular weight of 623.70 g/mol. Its IUPAC name is (4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 18815739
• Molecular Formula: C31H27F2N3O5S2
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.14
• IUPAC Name: (4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OC
• InChI: InChI=1S/C31H27F2N3O5S2/c1-3-4-15-41-23-14-9-20(16-24(23)40-2)26-25(27(37)19-7-12-22(33)13-8-19)28(38)29(39)36(26)30-34-35-31(43-30)42-17-18-5-10-21(32)11-6-18/h5-14,16,26,37H,3-4,15,17H2,1-2H3/b27-25-
• InChIKey: UPDOQXGVVGCOJD-RFBIWTDZSA-N
• XLogP: 6.92
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	6.92
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': '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 (4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 18815739) is (4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OC.

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

The InChIKey is UPDOQXGVVGCOJD-RFBIWTDZSA-N. The full InChI is InChI=1S/C31H27F2N3O5S2/c1-3-4-15-41-23-14-9-20(16-24(23)40-2)26-25(27(37)19-7-12-22(33)13-8-19)28(38)29(39)36(26)30-34-35-31(43-30)42-17-18-5-10-21(32)11-6-18/h5-14,16,26,37H,3-4,15,17H2,1-2H3/b27-25-.

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

(4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 623.70 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 18815739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).