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

C31H30N4O4S2 — CID 6298289

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

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6298289) has the molecular formula C31H30N4O4S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6298289
• Molecular Formula: C31H30N4O4S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.17
• IUPAC Name: (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1
• InChI: InChI=1S/C31H30N4O4S2/c1-3-4-5-18-39-24-12-10-22(11-13-24)26-25(27(36)23-14-16-32-17-15-23)28(37)29(38)35(26)30-33-34-31(41-30)40-19-21-8-6-20(2)7-9-21/h6-17,26,36H,3-5,18-19H2,1-2H3/b27-25+
• InChIKey: NGULBRCBJMFXLK-IMVLJIQESA-N
• XLogP: 6.73
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	6.73
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': 'Aliphatic_long_chain', '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-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6298289) is (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1.

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

The InChIKey is NGULBRCBJMFXLK-IMVLJIQESA-N. The full InChI is InChI=1S/C31H30N4O4S2/c1-3-4-5-18-39-24-12-10-22(11-13-24)26-25(27(36)23-14-16-32-17-15-23)28(37)29(38)35(26)30-33-34-31(41-30)40-19-21-8-6-20(2)7-9-21/h6-17,26,36H,3-5,18-19H2,1-2H3/b27-25+.

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

(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 586.74 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6298289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).