6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H21BrN4O3S — CID 4107871

About 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4107871) has the molecular formula C23H21BrN4O3S and a molecular weight of 513.42 g/mol. Its IUPAC name is 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4107871
• Molecular Formula: C23H21BrN4O3S
• Molecular Weight: 513.42 g/mol
• Exact Mass: 512.05
• IUPAC Name: 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cccc(OCCOc3ccc(Br)cc3)c2)C(=O)N=C2SC(CCC)=NN21
• InChI: InChI=1S/C23H21BrN4O3S/c1-2-4-20-27-28-21(25)19(22(29)26-23(28)32-20)14-15-5-3-6-18(13-15)31-12-11-30-17-9-7-16(24)8-10-17/h3,5-10,13-14,25H,2,4,11-12H2,1H3/b19-14?,25-21+
• InChIKey: UJEYEPRUENESGY-QCIJEGJASA-N
• XLogP: 5.33
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	5.33
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': 'Aliphatic_long_chain', '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-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4107871) is 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccc(OCCOc3ccc(Br)cc3)c2)C(=O)N=C2SC(CCC)=NN21.

What is the InChIKey of 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is UJEYEPRUENESGY-QCIJEGJASA-N. The full InChI is InChI=1S/C23H21BrN4O3S/c1-2-4-20-27-28-21(25)19(22(29)26-23(28)32-20)14-15-5-3-6-18(13-15)31-12-11-30-17-9-7-16(24)8-10-17/h3,5-10,13-14,25H,2,4,11-12H2,1H3/b19-14?,25-21+.

What are the key properties of 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 513.42 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4107871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).