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

C26H22FN5OS — CID 3754235

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

6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3754235) has the molecular formula C26H22FN5OS and a molecular weight of 471.56 g/mol. Its IUPAC name is 6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3754235
• Molecular Formula: C26H22FN5OS
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.15
• IUPAC Name: 6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)N=C2SC(c3ccc(F)cc3)=NN21
• InChI: InChI=1S/C26H22FN5OS/c1-14-6-5-7-22(16(14)3)31-15(2)12-19(17(31)4)13-21-23(28)32-26(29-24(21)33)34-25(30-32)18-8-10-20(27)11-9-18/h5-13,28H,1-4H3/b21-13?,28-23-
• InChIKey: NOJPZEIQHZYUQD-RPDDPYCUSA-N
• XLogP: 5.52
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.52
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': '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 6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3754235) is 6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)N=C2SC(c3ccc(F)cc3)=NN21.

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

The InChIKey is NOJPZEIQHZYUQD-RPDDPYCUSA-N. The full InChI is InChI=1S/C26H22FN5OS/c1-14-6-5-7-22(16(14)3)31-15(2)12-19(17(31)4)13-21-23(28)32-26(29-24(21)33)34-25(30-32)18-8-10-20(27)11-9-18/h5-13,28H,1-4H3/b21-13?,28-23-.

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

6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 471.56 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3754235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).