(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C38H35N3O6S2 — CID 6119050

About (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6119050) has the molecular formula C38H35N3O6S2 and a molecular weight of 693.85 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6119050
• Molecular Formula: C38H35N3O6S2
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.20
• IUPAC Name: (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)C2c2ccc(OCc3ccccc3)c(OCC)c2)cc1
• InChI: InChI=1S/C38H35N3O6S2/c1-4-45-29-18-15-27(16-19-29)34(42)32-33(28-17-20-30(31(21-28)46-5-2)47-22-25-9-7-6-8-10-25)41(36(44)35(32)43)37-39-40-38(49-37)48-23-26-13-11-24(3)12-14-26/h6-21,33,42H,4-5,22-23H2,1-3H3/b34-32+
• InChIKey: SMHHXYGFOLMWQC-NWBJSICCSA-N
• XLogP: 8.14
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	8.14
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)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6119050) is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)C2c2ccc(OCc3ccccc3)c(OCC)c2)cc1.

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

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

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

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-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 8.14, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6119050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).