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

C21H15FN4O4S — CID 24858228

IUPAC(3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione
SMILESO=c1/c(=C2/Nc3ccccc3S(=O)(=O)N2)c(=O)n(Cc2ccc(F)cc2)n2cccc12
InChIInChI=1S/C21H15FN4O4S/c22-14-9-7-13(8-10-14)12-26-21(28)18(19(27)16-5-3-11-25(16)26)20-23-15-4-1-2-6-17(15)31(29,30)24-20/h1-11,23-24H,12H2/b20-18+
InChIKeyKCYNLOWHSAIPEL-CZIZESTLSA-N
MW438.44 g/mol
LogP0.84
Rot. Bonds2

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

(3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione (PubChem CID 24858228) has the molecular formula C21H15FN4O4S and a molecular weight of 438.44 g/mol. Its IUPAC name is (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione
PubChem CID24858228
Molecular FormulaC21H15FN4O4S
Molecular Weight438.44 g/mol
Exact Mass438.08
IUPAC Name(3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione
SMILESO=c1/c(=C2/Nc3ccccc3S(=O)(=O)N2)c(=O)n(Cc2ccc(F)cc2)n2cccc12
InChIInChI=1S/C21H15FN4O4S/c22-14-9-7-13(8-10-14)12-26-21(28)18(19(27)16-5-3-11-25(16)26)20-23-15-4-1-2-6-17(15)31(29,30)24-20/h1-11,23-24H,12H2/b20-18+
InChIKeyKCYNLOWHSAIPEL-CZIZESTLSA-N
XLogP0.84
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione?
The IUPAC name of (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione (CID 24858228) is (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione.
What is the SMILES notation for (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione?
The canonical SMILES for (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione is O=c1/c(=C2/Nc3ccccc3S(=O)(=O)N2)c(=O)n(Cc2ccc(F)cc2)n2cccc12.
What is the InChIKey of (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione?
The InChIKey is KCYNLOWHSAIPEL-CZIZESTLSA-N. The full InChI is InChI=1S/C21H15FN4O4S/c22-14-9-7-13(8-10-14)12-26-21(28)18(19(27)16-5-3-11-25(16)26)20-23-15-4-1-2-6-17(15)31(29,30)24-20/h1-11,23-24H,12H2/b20-18+.
What are the key properties of (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione?
(3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione has a molecular weight of 438.44 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione is sourced from PubChem (CID 24858228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).