(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione

C24H15ClFN3O4S2 — CID 18815663

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 18815663) has the molecular formula C24H15ClFN3O4S2 and a molecular weight of 527.99 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 18815663
• Molecular Formula: C24H15ClFN3O4S2
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.02
• IUPAC Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15ClFN3O4S2/c25-15-7-5-14(6-8-15)20(30)18-19(17-2-1-11-33-17)29(22(32)21(18)31)23-27-28-24(35-23)34-12-13-3-9-16(26)10-4-13/h1-11,19,30H,12H2/b20-18-
• InChIKey: IFRDTQQLRGVTBB-ZZEZOPTASA-N
• XLogP: 5.84
• TPSA: 96.53 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	527.99
LogP ≤ 5	5.84
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-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 18815663) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)cc1.

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

The InChIKey is IFRDTQQLRGVTBB-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H15ClFN3O4S2/c25-15-7-5-14(6-8-15)20(30)18-19(17-2-1-11-33-17)29(22(32)21(18)31)23-27-28-24(35-23)34-12-13-3-9-16(26)10-4-13/h1-11,19,30H,12H2/b20-18-.

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 527.99 g/mol, XLogP of 5.84, 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-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).