4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H16F3N5OS2 — CID 144787091

About 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 144787091) has the molecular formula C21H16F3N5OS2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 144787091
• Molecular Formula: C21H16F3N5OS2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.07
• IUPAC Name: 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1=Nc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2SN1
• InChI: InChI=1S/C21H16F3N5OS2/c1-11-26-16-7-6-14(9-17(16)32-27-11)29-19(31)28(18(30)20(29,2)3)13-5-4-12(10-25)15(8-13)21(22,23)24/h4-9H,1-3H3,(H,26,27)
• InChIKey: JAUPZOIIFKIJQD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 71.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 144787091) is 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=Nc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2SN1.

What is the InChIKey of 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is JAUPZOIIFKIJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS2/c1-11-26-16-7-6-14(9-17(16)32-27-11)29-19(31)28(18(30)20(29,2)3)13-5-4-12(10-25)15(8-13)21(22,23)24/h4-9H,1-3H3,(H,26,27).

What are the key properties of 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 475.52 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-(3-methyl-2H-1,2,4-benzothiadiazin-7-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 144787091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).