(4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C38H35N3O7S2 — CID 99678791

About (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

(4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 99678791) has the molecular formula C38H35N3O7S2 and a molecular weight of 709.85 g/mol. Its IUPAC name is (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 99678791
• Molecular Formula: C38H35N3O7S2
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.19
• IUPAC Name: (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC
• InChI: InChI=1S/C38H35N3O7S2/c1-3-5-17-46-28-15-13-24(20-30(28)45-4-2)33-32(34(42)25-14-16-29-31(21-25)48-19-18-47-29)35(43)36(44)41(33)37-39-40-38(50-37)49-22-26-11-8-10-23-9-6-7-12-27(23)26/h6-16,20-21,33,42H,3-5,17-19,22H2,1-2H3/b34-32+/t33-/m1/s1
• InChIKey: UDOIESNLNHXRJU-CFQDGGCTSA-N
• XLogP: 7.96
• TPSA: 120.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 99678791) is (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC.

What is the InChIKey of (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is UDOIESNLNHXRJU-CFQDGGCTSA-N. The full InChI is InChI=1S/C38H35N3O7S2/c1-3-5-17-46-28-15-13-24(20-30(28)45-4-2)33-32(34(42)25-14-16-29-31(21-25)48-19-18-47-29)35(43)36(44)41(33)37-39-40-38(50-37)49-22-26-11-8-10-23-9-6-7-12-27(23)26/h6-16,20-21,33,42H,3-5,17-19,22H2,1-2H3/b34-32+/t33-/m1/s1.

What are the key properties of (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

(4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 709.85 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 99678791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).