(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C40H33N3O6S2 — CID 6190775

About (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6190775) has the molecular formula C40H33N3O6S2 and a molecular weight of 715.85 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6190775
• Molecular Formula: C40H33N3O6S2
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.18
• IUPAC Name: (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1O
• InChI: InChI=1S/C40H33N3O6S2/c1-3-48-33-21-28(16-19-32(33)44)35-34(36(45)27-14-17-30(18-15-27)49-22-25-9-6-8-24(2)20-25)37(46)38(47)43(35)39-41-42-40(51-39)50-23-29-12-7-11-26-10-4-5-13-31(26)29/h4-21,35,44-45H,3,22-23H2,1-2H3/b36-34+
• InChIKey: IZGBLXJNOOGFSE-JMUUFCRMSA-N
• XLogP: 8.60
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6190775) is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1O.

What is the InChIKey of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is IZGBLXJNOOGFSE-JMUUFCRMSA-N. The full InChI is InChI=1S/C40H33N3O6S2/c1-3-48-33-21-28(16-19-32(33)44)35-34(36(45)27-14-17-30(18-15-27)49-22-25-9-6-8-24(2)20-25)37(46)38(47)43(35)39-41-42-40(51-39)50-23-29-12-7-11-26-10-4-5-13-31(26)29/h4-21,35,44-45H,3,22-23H2,1-2H3/b36-34+.

What are the key properties of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 715.85 g/mol, XLogP of 8.60, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6190775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).