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

C24H24FN5OS — CID 3694813

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

2-cyclohexyl-6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3694813) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-cyclohexyl-6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3694813
• Molecular Formula: C24H24FN5OS
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.17
• IUPAC Name: 2-cyclohexyl-6-[[1-(3-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(-c3cccc(F)c3)c2C)C(=O)N=C2SC(C3CCCCC3)=NN21
• InChI: InChI=1S/C24H24FN5OS/c1-14-11-17(15(2)29(14)19-10-6-9-18(25)13-19)12-20-21(26)30-24(27-22(20)31)32-23(28-30)16-7-4-3-5-8-16/h6,9-13,16,26H,3-5,7-8H2,1-2H3/b20-12?,26-21+
• InChIKey: MLEJVQZSRKGHRQ-UJHNVWKBSA-N
• XLogP: 5.43
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	5.43
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 2-cyclohexyl-6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-cyclohexyl-6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3694813) is 2-cyclohexyl-6-[[1-(3-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-cyclohexyl-6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 2-cyclohexyl-6-[[1-(3-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(-c3cccc(F)c3)c2C)C(=O)N=C2SC(C3CCCCC3)=NN21.

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

The InChIKey is MLEJVQZSRKGHRQ-UJHNVWKBSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-14-11-17(15(2)29(14)19-10-6-9-18(25)13-19)12-20-21(26)30-24(27-22(20)31)32-23(28-30)16-7-4-3-5-8-16/h6,9-13,16,26H,3-5,7-8H2,1-2H3/b20-12?,26-21+.

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

2-cyclohexyl-6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 449.56 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3694813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).