1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C33H24Cl2N4O4S2 — CID 4698284

About 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 4698284) has the molecular formula C33H24Cl2N4O4S2 and a molecular weight of 675.62 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 4698284
• Molecular Formula: C33H24Cl2N4O4S2
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.06
• IUPAC Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)C3c3cccnc3)cc2)c1
• InChI: InChI=1S/C33H24Cl2N4O4S2/c1-19-4-2-5-20(14-19)17-43-25-11-8-21(9-12-25)29(40)27-28(22-6-3-13-36-16-22)39(31(42)30(27)41)32-37-38-33(45-32)44-18-23-7-10-24(34)15-26(23)35/h2-16,28,40H,17-18H2,1H3
• InChIKey: JFMZDGXQKZXQFQ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	8.05
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 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 4698284) is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)C3c3cccnc3)cc2)c1.

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

The InChIKey is JFMZDGXQKZXQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2N4O4S2/c1-19-4-2-5-20(14-19)17-43-25-11-8-21(9-12-25)29(40)27-28(22-6-3-13-36-16-22)39(31(42)30(27)41)32-37-38-33(45-32)44-18-23-7-10-24(34)15-26(23)35/h2-16,28,40H,17-18H2,1H3.

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 675.62 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4698284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).