1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one

C26H21N3O4S — CID 135405025

IUPAC1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one
SMILESCc1c(-c2ccccc2)c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C26H21N3O4S/c1-17-22(19-12-6-3-7-13-19)24(30)23(26(31)29(17)16-18-10-4-2-5-11-18)25-27-20-14-8-9-15-21(20)34(32,33)28-25/h2-15,30H,16H2,1H3,(H,27,28)
InChIKeyQBIKLUGSTSEOFR-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.14
Rot. Bonds4

About 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one

1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one (PubChem CID 135405025) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one
PubChem CID135405025
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one
SMILESCc1c(-c2ccccc2)c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C26H21N3O4S/c1-17-22(19-12-6-3-7-13-19)24(30)23(26(31)29(17)16-18-10-4-2-5-11-18)25-27-20-14-8-9-15-21(20)34(32,33)28-25/h2-15,30H,16H2,1H3,(H,27,28)
InChIKeyQBIKLUGSTSEOFR-UHFFFAOYSA-N
XLogP4.14
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-6-methyl-5-phenylpyridin-2-one?
The IUPAC name of 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one (CID 135405025) is 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one.
What is the SMILES notation for 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one?
The canonical SMILES for 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one is Cc1c(-c2ccccc2)c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one?
The InChIKey is QBIKLUGSTSEOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-17-22(19-12-6-3-7-13-19)24(30)23(26(31)29(17)16-18-10-4-2-5-11-18)25-27-20-14-8-9-15-21(20)34(32,33)28-25/h2-15,30H,16H2,1H3,(H,27,28).
What are the key properties of 1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one?
1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-5-phenylpyridin-2-one has a molecular weight of 471.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-6-methyl-5-phenylpyridin-2-one is sourced from PubChem (CID 135405025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).