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

C25H19ClFN5OS — CID 3723091

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

2-[(4-chlorophenyl)methyl]-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3723091) has the molecular formula C25H19ClFN5OS and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3723091
• Molecular Formula: C25H19ClFN5OS
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.10
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-6-[[1-(4-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(-c3ccc(F)cc3)c2C)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21
• InChI: InChI=1S/C25H19ClFN5OS/c1-14-11-17(15(2)31(14)20-9-7-19(27)8-10-20)13-21-23(28)32-25(29-24(21)33)34-22(30-32)12-16-3-5-18(26)6-4-16/h3-11,13,28H,12H2,1-2H3/b21-13?,28-23+
• InChIKey: NGYNLIDSUJBIFB-XNKMPWLJSA-N
• XLogP: 5.75
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	5.75
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-[(4-chlorophenyl)methyl]-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3723091) is 2-[(4-chlorophenyl)methyl]-6-[[1-(4-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-[(4-chlorophenyl)methyl]-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-[[1-(4-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(-c3ccc(F)cc3)c2C)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21.

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

The InChIKey is NGYNLIDSUJBIFB-XNKMPWLJSA-N. The full InChI is InChI=1S/C25H19ClFN5OS/c1-14-11-17(15(2)31(14)20-9-7-19(27)8-10-20)13-21-23(28)32-25(29-24(21)33)34-22(30-32)12-16-3-5-18(26)6-4-16/h3-11,13,28H,12H2,1-2H3/b21-13?,28-23+.

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

2-[(4-chlorophenyl)methyl]-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 491.98 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3723091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).