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

C22H16N4O4S — CID 135542946

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccn1
InChIInChI=1S/C22H16N4O4S/c27-20-15-8-1-3-10-17(15)26(13-14-7-5-6-12-23-14)22(28)19(20)21-24-16-9-2-4-11-18(16)31(29,30)25-21/h1-12,27H,13H2,(H,24,25)
InChIKeyPYHFJIVLNPVUMR-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.71
Rot. Bonds3

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

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one (PubChem CID 135542946) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one
PubChem CID135542946
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccn1
InChIInChI=1S/C22H16N4O4S/c27-20-15-8-1-3-10-17(15)26(13-14-7-5-6-12-23-14)22(28)19(20)21-24-16-9-2-4-11-18(16)31(29,30)25-21/h1-12,27H,13H2,(H,24,25)
InChIKeyPYHFJIVLNPVUMR-UHFFFAOYSA-N
XLogP2.71
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one (CID 135542946) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccn1.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one?
The InChIKey is PYHFJIVLNPVUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c27-20-15-8-1-3-10-17(15)26(13-14-7-5-6-12-23-14)22(28)19(20)21-24-16-9-2-4-11-18(16)31(29,30)25-21/h1-12,27H,13H2,(H,24,25).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one has a molecular weight of 432.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one is sourced from PubChem (CID 135542946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).