6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H20BrN5O3S — CID 3822764

About 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3822764) has the molecular formula C23H20BrN5O3S and a molecular weight of 526.42 g/mol. Its IUPAC name is 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3822764
• Molecular Formula: C23H20BrN5O3S
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.05
• IUPAC Name: 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21
• InChI: InChI=1S/C23H20BrN5O3S/c24-15-6-4-14(5-7-15)18-9-8-16(32-18)12-17-21(25)29-23(26-22(17)31)33-19(27-29)13-20(30)28-10-2-1-3-11-28/h4-9,12,25H,1-3,10-11,13H2/b17-12?,25-21+
• InChIKey: YSEUMRYVLHJCQC-PDCZUXSISA-N
• XLogP: 4.73
• TPSA: 102.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3822764) is 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21.

What is the InChIKey of 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is YSEUMRYVLHJCQC-PDCZUXSISA-N. The full InChI is InChI=1S/C23H20BrN5O3S/c24-15-6-4-14(5-7-15)18-9-8-16(32-18)12-17-21(25)29-23(26-22(17)31)33-19(27-29)13-20(30)28-10-2-1-3-11-28/h4-9,12,25H,1-3,10-11,13H2/b17-12?,25-21+.

What are the key properties of 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 526.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3822764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).