6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one

C18H21N3O4S — CID 135465447

IUPAC6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)C12CC2
InChIInChI=1S/C18H21N3O4S/c1-11(2)7-10-21-17(23)14(15(22)18(21)8-9-18)16-19-12-5-3-4-6-13(12)26(24,25)20-16/h3-6,11,22H,7-10H2,1-2H3,(H,19,20)
InChIKeyCEAVHWACRQJKGH-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.43
Rot. Bonds4

About 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one

6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one (PubChem CID 135465447) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one.

Molecular Properties

Compound Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one
PubChem CID135465447
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)C12CC2
InChIInChI=1S/C18H21N3O4S/c1-11(2)7-10-21-17(23)14(15(22)18(21)8-9-18)16-19-12-5-3-4-6-13(12)26(24,25)20-16/h3-6,11,22H,7-10H2,1-2H3,(H,19,20)
InChIKeyCEAVHWACRQJKGH-UHFFFAOYSA-N
XLogP2.43
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one?
The IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one (CID 135465447) is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one.
What is the SMILES notation for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one?
The canonical SMILES for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)C12CC2.
What is the InChIKey of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one?
The InChIKey is CEAVHWACRQJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11(2)7-10-21-17(23)14(15(22)18(21)8-9-18)16-19-12-5-3-4-6-13(12)26(24,25)20-16/h3-6,11,22H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one?
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one has a molecular weight of 375.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one is sourced from PubChem (CID 135465447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).