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

C36H38FN3O6S2 — CID 6078628

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

(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6078628) has the molecular formula C36H38FN3O6S2 and a molecular weight of 691.85 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6078628
• Molecular Formula: C36H38FN3O6S2
• Molecular Weight: 691.85 g/mol
• Exact Mass: 691.22
• IUPAC Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccc(OCCCC)c(OCC)c2)cc1
• InChI: InChI=1S/C36H38FN3O6S2/c1-4-7-19-45-26-16-13-23(14-17-26)32(41)30-31(24-15-18-28(46-20-8-5-2)29(21-24)44-6-3)40(34(43)33(30)42)35-38-39-36(48-35)47-22-25-11-9-10-12-27(25)37/h9-18,21,31,41H,4-8,19-20,22H2,1-3H3/b32-30+
• InChIKey: AMSZKIDZSDTFIB-NHQGMKOOSA-N
• XLogP: 8.35
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6078628) is (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccc(OCCCC)c(OCC)c2)cc1.

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

The InChIKey is AMSZKIDZSDTFIB-NHQGMKOOSA-N. The full InChI is InChI=1S/C36H38FN3O6S2/c1-4-7-19-45-26-16-13-23(14-17-26)32(41)30-31(24-15-18-28(46-20-8-5-2)29(21-24)44-6-3)40(34(43)33(30)42)35-38-39-36(48-35)47-22-25-11-9-10-12-27(25)37/h9-18,21,31,41H,4-8,19-20,22H2,1-3H3/b32-30+.

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

(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 691.85 g/mol, XLogP of 8.35, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6078628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).