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

C35H37N3O6S2 — CID 6298062

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

(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6298062) has the molecular formula C35H37N3O6S2 and a molecular weight of 659.83 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)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-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6298062
• Molecular Formula: C35H37N3O6S2
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.21
• IUPAC Name: (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC
• InChI: InChI=1S/C35H37N3O6S2/c1-5-7-8-19-44-27-18-15-25(20-28(27)43-6-2)30-29(31(39)24-13-16-26(42-4)17-14-24)32(40)33(41)38(30)34-36-37-35(46-34)45-21-23-11-9-22(3)10-12-23/h9-18,20,30,39H,5-8,19,21H2,1-4H3/b31-29+
• InChIKey: XKULNKAGDBKYMY-OWWNRXNESA-N
• XLogP: 7.74
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	7.74
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': '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)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)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-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6298062) is (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)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-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)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-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC.

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

The InChIKey is XKULNKAGDBKYMY-OWWNRXNESA-N. The full InChI is InChI=1S/C35H37N3O6S2/c1-5-7-8-19-44-27-18-15-25(20-28(27)43-6-2)30-29(31(39)24-13-16-26(42-4)17-14-24)32(40)33(41)38(30)34-36-37-35(46-34)45-21-23-11-9-22(3)10-12-23/h9-18,20,30,39H,5-8,19,21H2,1-4H3/b31-29+.

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

(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 659.83 g/mol, XLogP of 7.74, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6298062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).