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

C26H18BrN3O3S2 — CID 18813449

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

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 18813449) has the molecular formula C26H18BrN3O3S2 and a molecular weight of 564.49 g/mol. Its IUPAC name is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 18813449
• Molecular Formula: C26H18BrN3O3S2
• Molecular Weight: 564.49 g/mol
• Exact Mass: 563.00
• IUPAC Name: (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)C(c2ccccc2)/C1=C(/O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H18BrN3O3S2/c27-19-13-11-18(12-14-19)22(31)20-21(17-9-5-2-6-10-17)30(24(33)23(20)32)25-28-29-26(35-25)34-15-16-7-3-1-4-8-16/h1-14,21,31H,15H2/b22-20-
• InChIKey: DXPODKCYIOSSCT-XDOYNYLZSA-N
• XLogP: 6.22
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	6.22
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)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 18813449) is (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)C(c2ccccc2)/C1=C(/O)c1ccc(Br)cc1.

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

The InChIKey is DXPODKCYIOSSCT-XDOYNYLZSA-N. The full InChI is InChI=1S/C26H18BrN3O3S2/c27-19-13-11-18(12-14-19)22(31)20-21(17-9-5-2-6-10-17)30(24(33)23(20)32)25-28-29-26(35-25)34-15-16-7-3-1-4-8-16/h1-14,21,31H,15H2/b22-20-.

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

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 564.49 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 18813449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).