(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione

C26H17BrFN3O3S2 — CID 18815673

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 18815673) has the molecular formula C26H17BrFN3O3S2 and a molecular weight of 582.48 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 18815673
• Molecular Formula: C26H17BrFN3O3S2
• Molecular Weight: 582.48 g/mol
• Exact Mass: 580.99
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C(c2ccccc2)/C1=C(/O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H17BrFN3O3S2/c27-18-10-8-17(9-11-18)22(32)20-21(16-4-2-1-3-5-16)31(24(34)23(20)33)25-29-30-26(36-25)35-14-15-6-12-19(28)13-7-15/h1-13,21,32H,14H2/b22-20-
• InChIKey: DVXYTVDXQOYIAV-XDOYNYLZSA-N
• XLogP: 6.36
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione (CID 18815673) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C(c2ccccc2)/C1=C(/O)c1ccc(Br)cc1.

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

The InChIKey is DVXYTVDXQOYIAV-XDOYNYLZSA-N. The full InChI is InChI=1S/C26H17BrFN3O3S2/c27-18-10-8-17(9-11-18)22(32)20-21(16-4-2-1-3-5-16)31(24(34)23(20)33)25-29-30-26(36-25)35-14-15-6-12-19(28)13-7-15/h1-13,21,32H,14H2/b22-20-.

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 582.48 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 18815673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).