(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C26H27N3O5S — CID 6287729

About (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6287729) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6287729
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)C2c2cccc(OCCC(C)C)c2)cc1
• InChI: InChI=1S/C26H27N3O5S/c1-15(2)12-13-34-20-7-5-6-18(14-20)22-21(23(30)17-8-10-19(33-4)11-9-17)24(31)25(32)29(22)26-28-27-16(3)35-26/h5-11,14-15,22,30H,12-13H2,1-4H3/b23-21+
• InChIKey: PAJUBKOCNBNESW-XTQSDGFTSA-N
• XLogP: 4.91
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 6287729) is (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)C2c2cccc(OCCC(C)C)c2)cc1.

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

The InChIKey is PAJUBKOCNBNESW-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-15(2)12-13-34-20-7-5-6-18(14-20)22-21(23(30)17-8-10-19(33-4)11-9-17)24(31)25(32)29(22)26-28-27-16(3)35-26/h5-11,14-15,22,30H,12-13H2,1-4H3/b23-21+.

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

(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 493.59 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6287729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).