1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

C22H16N4O4S — CID 135517454

IUPAC1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIInChI=1S/C22H16N4O4S/c27-19-15-9-6-12-23-21(15)26(13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)31(29,30)25-20/h1-12,27H,13H2,(H,24,25)
InChIKeyHNWWRJPHLDUXDN-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.71
Rot. Bonds3

About 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (PubChem CID 135517454) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
PubChem CID135517454
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC Name1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIInChI=1S/C22H16N4O4S/c27-19-15-9-6-12-23-21(15)26(13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)31(29,30)25-20/h1-12,27H,13H2,(H,24,25)
InChIKeyHNWWRJPHLDUXDN-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 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The IUPAC name of 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (CID 135517454) is 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The canonical SMILES for 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The InChIKey is HNWWRJPHLDUXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c27-19-15-9-6-12-23-21(15)26(13-14-7-2-1-3-8-14)22(28)18(19)20-24-16-10-4-5-11-17(16)31(29,30)25-20/h1-12,27H,13H2,(H,24,25).
What are the key properties of 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-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 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 135517454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).