2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one

C18H22N4O5S — CID 135453101

IUPAC2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one
SMILESCCCCn1nc(C(C)C)c(O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c1=O
InChIInChI=1S/C18H22N4O5S/c1-4-5-8-22-18(25)14(16(24)15(20-22)10(2)3)17-19-12-7-6-11(23)9-13(12)28(26,27)21-17/h6-7,9-10,23-24H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyMGCDWFKQBPSQDD-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.14
Rot. Bonds5

About 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one

2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one (PubChem CID 135453101) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one
PubChem CID135453101
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one
SMILESCCCCn1nc(C(C)C)c(O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c1=O
InChIInChI=1S/C18H22N4O5S/c1-4-5-8-22-18(25)14(16(24)15(20-22)10(2)3)17-19-12-7-6-11(23)9-13(12)28(26,27)21-17/h6-7,9-10,23-24H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyMGCDWFKQBPSQDD-UHFFFAOYSA-N
XLogP2.14
TPSA133.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-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-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one (CID 135453101) is 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one is CCCCn1nc(C(C)C)c(O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c1=O.
What is the InChIKey of 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one?
The InChIKey is MGCDWFKQBPSQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-4-5-8-22-18(25)14(16(24)15(20-22)10(2)3)17-19-12-7-6-11(23)9-13(12)28(26,27)21-17/h6-7,9-10,23-24H,4-5,8H2,1-3H3,(H,19,21).
What are the key properties of 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one?
2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one has a molecular weight of 406.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 135453101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).