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

C25H19ClFN5OS — CID 3710095

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

6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3710095) has the molecular formula C25H19ClFN5OS and a molecular weight of 491.98 g/mol. Its IUPAC name is 6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3710095
• Molecular Formula: C25H19ClFN5OS
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.10
• IUPAC Name: 6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(C)n(-c3ccc(C)c(Cl)c3)c2C)C(=O)N=C2SC(c3ccccc3F)=NN21
• InChI: InChI=1S/C25H19ClFN5OS/c1-13-8-9-17(12-20(13)26)31-14(2)10-16(15(31)3)11-19-22(28)32-25(29-23(19)33)34-24(30-32)18-6-4-5-7-21(18)27/h4-12,28H,1-3H3/b19-11?,28-22+
• InChIKey: FNPVIDDWIMSBBD-BEBUGSTBSA-N
• XLogP: 5.86
• 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	491.98
LogP ≤ 5	5.86
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-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3710095) is 6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(C)n(-c3ccc(C)c(Cl)c3)c2C)C(=O)N=C2SC(c3ccccc3F)=NN21.

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

The InChIKey is FNPVIDDWIMSBBD-BEBUGSTBSA-N. The full InChI is InChI=1S/C25H19ClFN5OS/c1-13-8-9-17(12-20(13)26)31-14(2)10-16(15(31)3)11-19-22(28)32-25(29-23(19)33)34-24(30-32)18-6-4-5-7-21(18)27/h4-12,28H,1-3H3/b19-11?,28-22+.

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

6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 491.98 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3710095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).