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

C40H39N3O6S2 — CID 6191831

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

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 6191831) has the molecular formula C40H39N3O6S2 and a molecular weight of 721.90 g/mol. Its IUPAC name is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6191831
• Molecular Formula: C40H39N3O6S2
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.23
• IUPAC Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C40H39N3O6S2/c1-25(2)20-21-48-32-19-16-29(22-33(32)47-4)35-34(36(44)28-14-17-31(18-15-28)49-23-30-13-9-8-10-26(30)3)37(45)38(46)43(35)39-41-42-40(51-39)50-24-27-11-6-5-7-12-27/h5-19,22,25,35,44H,20-21,23-24H2,1-4H3/b36-34+
• InChIKey: WNLJQLQPPALNNW-JMUUFCRMSA-N
• XLogP: 8.78
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	8.78
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': '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)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 6191831) is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C.

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

The InChIKey is WNLJQLQPPALNNW-JMUUFCRMSA-N. The full InChI is InChI=1S/C40H39N3O6S2/c1-25(2)20-21-48-32-19-16-29(22-33(32)47-4)35-34(36(44)28-14-17-31(18-15-28)49-23-30-13-9-8-10-26(30)3)37(45)38(46)43(35)39-41-42-40(51-39)50-24-27-11-6-5-7-12-27/h5-19,22,25,35,44H,20-21,23-24H2,1-4H3/b36-34+.

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

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 721.90 g/mol, XLogP of 8.78, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6191831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).