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

C38H35N3O6S2 — CID 6191513

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

(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6191513) has the molecular formula C38H35N3O6S2 and a molecular weight of 693.85 g/mol. Its IUPAC name is (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6191513
• Molecular Formula: C38H35N3O6S2
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.20
• IUPAC Name: (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OC
• InChI: InChI=1S/C38H35N3O6S2/c1-5-46-30-19-16-27(20-31(30)45-4)33-32(34(42)26-14-17-29(18-15-26)47-21-28-9-7-6-8-24(28)3)35(43)36(44)41(33)37-39-40-38(49-37)48-22-25-12-10-23(2)11-13-25/h6-20,33,42H,5,21-22H2,1-4H3/b34-32+
• InChIKey: MDYQMBOZXNOGDK-NWBJSICCSA-N
• XLogP: 8.06
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	8.06
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': '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-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6191513) is (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OC.

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

The InChIKey is MDYQMBOZXNOGDK-NWBJSICCSA-N. The full InChI is InChI=1S/C38H35N3O6S2/c1-5-46-30-19-16-27(20-31(30)45-4)33-32(34(42)26-14-17-29(18-15-26)47-21-28-9-7-6-8-24(28)3)35(43)36(44)41(33)37-39-40-38(49-37)48-22-25-12-10-23(2)11-13-25/h6-20,33,42H,5,21-22H2,1-4H3/b34-32+.

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

(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 693.85 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6191513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).