1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione

C21H14FIN4O4S — CID 68777433

About 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione

1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione (PubChem CID 68777433) has the molecular formula C21H14FIN4O4S and a molecular weight of 564.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione
• PubChem CID: 68777433
• Molecular Formula: C21H14FIN4O4S
• Molecular Weight: 564.34 g/mol
• Exact Mass: 563.98
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione
• SMILES: O=c1c(=C2Nc3ccc(I)cc3S(=O)(=O)N2)c(=O)n(Cc2ccc(F)cc2)n2cccc12
• InChI: InChI=1S/C21H14FIN4O4S/c22-13-5-3-12(4-6-13)11-27-21(29)18(19(28)16-2-1-9-26(16)27)20-24-15-8-7-14(23)10-17(15)32(30,31)25-20/h1-10,24-25H,11H2
• InChIKey: QLBGXWNICJOHID-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 101.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.34
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione (CID 68777433) is 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione is O=c1c(=C2Nc3ccc(I)cc3S(=O)(=O)N2)c(=O)n(Cc2ccc(F)cc2)n2cccc12.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione?

The InChIKey is QLBGXWNICJOHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FIN4O4S/c22-13-5-3-12(4-6-13)11-27-21(29)18(19(28)16-2-1-9-26(16)27)20-24-15-8-7-14(23)10-17(15)32(30,31)25-20/h1-10,24-25H,11H2.

What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione?

1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione has a molecular weight of 564.34 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)pyrrolo[1,2-b]pyridazine-2,4-dione is sourced from PubChem (CID 68777433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).