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

C19H13F4N5OS — CID 3830667

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

6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3830667) has the molecular formula C19H13F4N5OS and a molecular weight of 435.41 g/mol. Its IUPAC name is 6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3830667
• Molecular Formula: C19H13F4N5OS
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.08
• IUPAC Name: 6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(C)n(-c3cccc(F)c3)c2C)C(=O)N=C2SC(C(F)(F)F)=NN21
• InChI: InChI=1S/C19H13F4N5OS/c1-9-6-11(10(2)27(9)13-5-3-4-12(20)8-13)7-14-15(24)28-18(25-16(14)29)30-17(26-28)19(21,22)23/h3-8,24H,1-2H3/b14-7?,24-15+
• InChIKey: OHDHXBBINAYSEH-HVOMYPIZSA-N
• XLogP: 4.41
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	4.41
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-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3830667) is 6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(C)n(-c3cccc(F)c3)c2C)C(=O)N=C2SC(C(F)(F)F)=NN21.

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

The InChIKey is OHDHXBBINAYSEH-HVOMYPIZSA-N. The full InChI is InChI=1S/C19H13F4N5OS/c1-9-6-11(10(2)27(9)13-5-3-4-12(20)8-13)7-14-15(24)28-18(25-16(14)29)30-17(26-28)19(21,22)23/h3-8,24H,1-2H3/b14-7?,24-15+.

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

6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 435.41 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3830667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).