(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H15Cl2N3O3S3 — CID 18814293

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 18814293) has the molecular formula C24H15Cl2N3O3S3 and a molecular weight of 560.51 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 18814293
• Molecular Formula: C24H15Cl2N3O3S3
• Molecular Weight: 560.51 g/mol
• Exact Mass: 558.97
• IUPAC Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccccc3Cl)s2)C(c2cccs2)/C1=C(/O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15Cl2N3O3S3/c25-15-9-7-13(8-10-15)20(30)18-19(17-6-3-11-33-17)29(22(32)21(18)31)23-27-28-24(35-23)34-12-14-4-1-2-5-16(14)26/h1-11,19,30H,12H2/b20-18-
• InChIKey: GKRICKBBGITGPL-ZZEZOPTASA-N
• XLogP: 6.82
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 18814293) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccccc3Cl)s2)C(c2cccs2)/C1=C(/O)c1ccc(Cl)cc1.

What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is GKRICKBBGITGPL-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H15Cl2N3O3S3/c25-15-9-7-13(8-10-15)20(30)18-19(17-6-3-11-33-17)29(22(32)21(18)31)23-27-28-24(35-23)34-12-14-4-1-2-5-16(14)26/h1-11,19,30H,12H2/b20-18-.

What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 560.51 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 18814293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).