5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one

C23H32N4O3S2 — CID 143662063

About 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one

5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one (PubChem CID 143662063) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one
• PubChem CID: 143662063
• Molecular Formula: C23H32N4O3S2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.19
• IUPAC Name: 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one
• SMILES: CCC(C)(C)c1nn(CCC(C)C)c(=O)c(C2=CS(=O)c3cc(NSC)ccc3N2)c1O
• InChI: InChI=1S/C23H32N4O3S2/c1-7-23(4,5)21-20(28)19(22(29)27(25-21)11-10-14(2)3)17-13-32(30)18-12-15(26-31-6)8-9-16(18)24-17/h8-9,12-14,24,26,28H,7,10-11H2,1-6H3
• InChIKey: SWUCVFFSUIQAMP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one?

The IUPAC name of 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one (CID 143662063) is 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one.

What is the SMILES notation for 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one?

The canonical SMILES for 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one is CCC(C)(C)c1nn(CCC(C)C)c(=O)c(C2=CS(=O)c3cc(NSC)ccc3N2)c1O.

What is the InChIKey of 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one?

The InChIKey is SWUCVFFSUIQAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-7-23(4,5)21-20(28)19(22(29)27(25-21)11-10-14(2)3)17-13-32(30)18-12-15(26-31-6)8-9-16(18)24-17/h8-9,12-14,24,26,28H,7,10-11H2,1-6H3.

What are the key properties of 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one?

5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one has a molecular weight of 476.67 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-(2-methylbutan-2-yl)-2-(3-methylbutyl)-4-[7-(methylsulfanylamino)-1-oxo-4H-1λ4,4-benzothiazin-3-yl]pyridazin-3-one is sourced from PubChem (CID 143662063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).