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

C36H31N3O5S2 — CID 6168814

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

(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6168814) has the molecular formula C36H31N3O5S2 and a molecular weight of 649.79 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6168814
• Molecular Formula: C36H31N3O5S2
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.17
• IUPAC Name: (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H31N3O5S2/c1-3-43-29-20-27(18-19-28(29)44-21-24-10-6-4-7-11-24)31-30(32(40)26-12-8-5-9-13-26)33(41)34(42)39(31)35-37-38-36(46-35)45-22-25-16-14-23(2)15-17-25/h4-20,31,40H,3,21-22H2,1-2H3/b32-30+
• InChIKey: AQZTXFGIDPSECJ-NHQGMKOOSA-N
• XLogP: 7.74
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6168814) is (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(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-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1.

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

The InChIKey is AQZTXFGIDPSECJ-NHQGMKOOSA-N. The full InChI is InChI=1S/C36H31N3O5S2/c1-3-43-29-20-27(18-19-28(29)44-21-24-10-6-4-7-11-24)31-30(32(40)26-12-8-5-9-13-26)33(41)34(42)39(31)35-37-38-36(46-35)45-22-25-16-14-23(2)15-17-25/h4-20,31,40H,3,21-22H2,1-2H3/b32-30+.

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

(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 649.79 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6168814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).