5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C40H34N4O4S2 — CID 4698559

About 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 4698559) has the molecular formula C40H34N4O4S2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 4698559
• Molecular Formula: C40H34N4O4S2
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.20
• IUPAC Name: 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3ccc(N(C)C)cc3)cc2)c1
• InChI: InChI=1S/C40H34N4O4S2/c1-25-8-6-9-26(22-25)23-48-32-20-16-29(17-21-32)36(45)34-35(28-14-18-31(19-15-28)43(2)3)44(38(47)37(34)46)39-41-42-40(50-39)49-24-30-12-7-11-27-10-4-5-13-33(27)30/h4-22,35,45H,23-24H2,1-3H3
• InChIKey: BVUBRGSWIIMIPO-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	8.56
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': '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 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 4698559) is 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3ccc(N(C)C)cc3)cc2)c1.

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

The InChIKey is BVUBRGSWIIMIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O4S2/c1-25-8-6-9-26(22-25)23-48-32-20-16-29(17-21-32)36(45)34-35(28-14-18-31(19-15-28)43(2)3)44(38(47)37(34)46)39-41-42-40(50-39)49-24-30-12-7-11-27-10-4-5-13-33(27)30/h4-22,35,45H,23-24H2,1-3H3.

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

5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 698.87 g/mol, XLogP of 8.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4698559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).