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

C25H20FN5OS2 — CID 2930180

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

2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2930180) has the molecular formula C25H20FN5OS2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2930180
• Molecular Formula: C25H20FN5OS2
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.11
• IUPAC Name: 2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)N=C2SC(SCc3ccccc3)=NN21
• InChI: InChI=1S/C25H20FN5OS2/c1-15-12-18(16(2)30(15)20-10-8-19(26)9-11-20)13-21-22(27)31-24(28-23(21)32)34-25(29-31)33-14-17-6-4-3-5-7-17/h3-13,27H,14H2,1-2H3/b21-13?,27-22+
• InChIKey: VBUKNKJWZVQDRL-WTJVFCOISA-N
• XLogP: 5.74
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.74
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': 'pyrrole_A(118)', '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 2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2930180) is 2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)N=C2SC(SCc3ccccc3)=NN21.

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

The InChIKey is VBUKNKJWZVQDRL-WTJVFCOISA-N. The full InChI is InChI=1S/C25H20FN5OS2/c1-15-12-18(16(2)30(15)20-10-8-19(26)9-11-20)13-21-22(27)31-24(28-23(21)32)34-25(29-31)33-14-17-6-4-3-5-7-17/h3-13,27H,14H2,1-2H3/b21-13?,27-22+.

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

2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 489.60 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2930180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).