(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C31H26FN3O5S2 — CID 6117917

About (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6117917) has the molecular formula C31H26FN3O5S2 and a molecular weight of 603.70 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6117917
• Molecular Formula: C31H26FN3O5S2
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.13
• IUPAC Name: (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc(C2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1
• InChI: InChI=1S/C31H26FN3O5S2/c1-3-16-40-24-7-5-6-21(17-24)26-25(27(36)20-10-14-23(15-11-20)39-4-2)28(37)29(38)35(26)30-33-34-31(42-30)41-18-19-8-12-22(32)13-9-19/h3,5-15,17,26,36H,1,4,16,18H2,2H3/b27-25+
• InChIKey: VMUISSIULJGUAE-IMVLJIQESA-N
• XLogP: 6.56
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	6.56
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 6117917) is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1.

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

The InChIKey is VMUISSIULJGUAE-IMVLJIQESA-N. The full InChI is InChI=1S/C31H26FN3O5S2/c1-3-16-40-24-7-5-6-21(17-24)26-25(27(36)20-10-14-23(15-11-20)39-4-2)28(37)29(38)35(26)30-33-34-31(42-30)41-18-19-8-12-22(32)13-9-19/h3,5-15,17,26,36H,1,4,16,18H2,2H3/b27-25+.

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

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 603.70 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6117917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).