6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H20FN5OS — CID 3462181

About 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3462181) has the molecular formula C24H20FN5OS and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3462181
• Molecular Formula: C24H20FN5OS
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.14
• IUPAC Name: 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(Cc3ccccc3F)c3ccccc23)C(=O)N=C2SC(CCC)=NN21
• InChI: InChI=1S/C24H20FN5OS/c1-2-7-21-28-30-22(26)18(23(31)27-24(30)32-21)12-16-14-29(20-11-6-4-9-17(16)20)13-15-8-3-5-10-19(15)25/h3-6,8-12,14,26H,2,7,13H2,1H3/b18-12?,26-22-
• InChIKey: KBHXPFPNVPAHDA-OPDSTSJLSA-N
• XLogP: 5.25
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3462181) is 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(Cc3ccccc3F)c3ccccc23)C(=O)N=C2SC(CCC)=NN21.

What is the InChIKey of 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is KBHXPFPNVPAHDA-OPDSTSJLSA-N. The full InChI is InChI=1S/C24H20FN5OS/c1-2-7-21-28-30-22(26)18(23(31)27-24(30)32-21)12-16-14-29(20-11-6-4-9-17(16)20)13-15-8-3-5-10-19(15)25/h3-6,8-12,14,26H,2,7,13H2,1H3/b18-12?,26-22-.

What are the key properties of 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 445.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3462181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).