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

C39H36ClN3O5S2 — CID 4698487

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

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4698487) has the molecular formula C39H36ClN3O5S2 and a molecular weight of 726.32 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4698487
• Molecular Formula: C39H36ClN3O5S2
• Molecular Weight: 726.32 g/mol
• Exact Mass: 725.18
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1
• InChI: InChI=1S/C39H36ClN3O5S2/c1-3-4-7-21-47-30-17-13-27(14-18-30)34-33(35(44)28-15-19-31(20-16-28)48-23-26-10-8-9-25(2)22-26)36(45)37(46)43(34)38-41-42-39(50-38)49-24-29-11-5-6-12-32(29)40/h5-6,8-20,22,34,44H,3-4,7,21,23-24H2,1-2H3
• InChIKey: FTGMWGIXZVZNMI-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.32
LogP ≤ 5	9.57
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 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 4698487) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1.

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

The InChIKey is FTGMWGIXZVZNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClN3O5S2/c1-3-4-7-21-47-30-17-13-27(14-18-30)34-33(35(44)28-15-19-31(20-16-28)48-23-26-10-8-9-25(2)22-26)36(45)37(46)43(34)38-41-42-39(50-38)49-24-29-11-5-6-12-32(29)40/h5-6,8-20,22,34,44H,3-4,7,21,23-24H2,1-2H3.

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

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 726.32 g/mol, XLogP of 9.57, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).