2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one

C21H28N4O3S — CID 143247368

IUPAC2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one
SMILESC=S1(=O)N=C(c2c(O)c(C(C)C)nn(CCC(C)(C)C)c2=O)Nc2ccccc21
InChIInChI=1S/C21H28N4O3S/c1-13(2)17-18(26)16(20(27)25(23-17)12-11-21(3,4)5)19-22-14-9-7-8-10-15(14)29(6,28)24-19/h7-10,13,26H,6,11-12H2,1-5H3,(H,22,24,28)
InChIKeyNJAMAUICVIZSAZ-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.37
Rot. Bonds4

About 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one

2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one (PubChem CID 143247368) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one
PubChem CID143247368
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one
SMILESC=S1(=O)N=C(c2c(O)c(C(C)C)nn(CCC(C)(C)C)c2=O)Nc2ccccc21
InChIInChI=1S/C21H28N4O3S/c1-13(2)17-18(26)16(20(27)25(23-17)12-11-21(3,4)5)19-22-14-9-7-8-10-15(14)29(6,28)24-19/h7-10,13,26H,6,11-12H2,1-5H3,(H,22,24,28)
InChIKeyNJAMAUICVIZSAZ-UHFFFAOYSA-N
XLogP3.37
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one (CID 143247368) is 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one is C=S1(=O)N=C(c2c(O)c(C(C)C)nn(CCC(C)(C)C)c2=O)Nc2ccccc21.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one?
The InChIKey is NJAMAUICVIZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-13(2)17-18(26)16(20(27)25(23-17)12-11-21(3,4)5)19-22-14-9-7-8-10-15(14)29(6,28)24-19/h7-10,13,26H,6,11-12H2,1-5H3,(H,22,24,28).
What are the key properties of 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one?
2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one has a molecular weight of 416.55 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 143247368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).