4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one

C21H21N3O5S — CID 135532798

IUPAC4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2ccccc21
InChIInChI=1S/C21H21N3O5S/c1-12(2)9-10-24-16-6-4-3-5-14(16)19(26)18(21(24)27)20-22-15-8-7-13(25)11-17(15)30(28,29)23-20/h3-8,11-12,25-26H,9-10H2,1-2H3,(H,22,23)
InChIKeySOFODHQSYAYGOB-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.02
Rot. Bonds4

About 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one

4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one (PubChem CID 135532798) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one
PubChem CID135532798
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2ccccc21
InChIInChI=1S/C21H21N3O5S/c1-12(2)9-10-24-16-6-4-3-5-14(16)19(26)18(21(24)27)20-22-15-8-7-13(25)11-17(15)30(28,29)23-20/h3-8,11-12,25-26H,9-10H2,1-2H3,(H,22,23)
InChIKeySOFODHQSYAYGOB-UHFFFAOYSA-N
XLogP3.02
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one?
The IUPAC name of 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one (CID 135532798) is 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one?
The canonical SMILES for 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2ccccc21.
What is the InChIKey of 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one?
The InChIKey is SOFODHQSYAYGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-12(2)9-10-24-16-6-4-3-5-14(16)19(26)18(21(24)27)20-22-15-8-7-13(25)11-17(15)30(28,29)23-20/h3-8,11-12,25-26H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one?
4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one has a molecular weight of 427.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one is sourced from PubChem (CID 135532798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).