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

C28H21F2N3O5S2 — CID 18815726

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

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 18815726) has the molecular formula C28H21F2N3O5S2 and a molecular weight of 581.62 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 18815726
• Molecular Formula: C28H21F2N3O5S2
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.09
• IUPAC Name: (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1O
• InChI: InChI=1S/C28H21F2N3O5S2/c1-2-38-21-13-17(7-12-20(21)34)23-22(24(35)16-5-10-19(30)11-6-16)25(36)26(37)33(23)27-31-32-28(40-27)39-14-15-3-8-18(29)9-4-15/h3-13,23,34-35H,2,14H2,1H3/b24-22-
• InChIKey: HFBXYPLGWPWJIA-GYHWCHFESA-N
• XLogP: 5.84
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 18815726) is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1O.

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

The InChIKey is HFBXYPLGWPWJIA-GYHWCHFESA-N. The full InChI is InChI=1S/C28H21F2N3O5S2/c1-2-38-21-13-17(7-12-20(21)34)23-22(24(35)16-5-10-19(30)11-6-16)25(36)26(37)33(23)27-31-32-28(40-27)39-14-15-3-8-18(29)9-4-15/h3-13,23,34-35H,2,14H2,1H3/b24-22-.

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

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 581.62 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 18815726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).