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

C26H22ClN5OS — CID 4594479

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

6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4594479) has the molecular formula C26H22ClN5OS and a molecular weight of 488.02 g/mol. Its IUPAC name is 6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4594479
• Molecular Formula: C26H22ClN5OS
• Molecular Weight: 488.02 g/mol
• Exact Mass: 487.12
• IUPAC Name: 6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(C)n(Cc3ccccc3)c2C)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21
• InChI: InChI=1S/C26H22ClN5OS/c1-16-12-20(17(2)31(16)15-19-6-4-3-5-7-19)14-22-24(28)32-26(29-25(22)33)34-23(30-32)13-18-8-10-21(27)11-9-18/h3-12,14,28H,13,15H2,1-2H3/b22-14?,28-24+
• InChIKey: CCCNGVUPENLAAI-MFZZGVMESA-N
• XLogP: 5.67
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.02
LogP ≤ 5	5.67
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-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4594479) is 6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(C)n(Cc3ccccc3)c2C)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21.

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

The InChIKey is CCCNGVUPENLAAI-MFZZGVMESA-N. The full InChI is InChI=1S/C26H22ClN5OS/c1-16-12-20(17(2)31(16)15-19-6-4-3-5-7-19)14-22-24(28)32-26(29-25(22)33)34-23(30-32)13-18-8-10-21(27)11-9-18/h3-12,14,28H,13,15H2,1-2H3/b22-14?,28-24+.

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

6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 488.02 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-[(4-chlorophenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4594479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).