[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate

C24H21N3O6S — CID 151578136

IUPAC[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1COC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C24H21N3O6S/c1-16(28)33-19-11-5-3-9-17(19)15-32-23-18-10-4-6-12-20(18)34(30,31)27(2)22(23)24(29)26-21-13-7-8-14-25-21/h3-14H,15H2,1-2H3,(H,25,26,29)
InChIKeyQFXBMSNBSXLXJX-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.17
Rot. Bonds6

About [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate

[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate (PubChem CID 151578136) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate
PubChem CID151578136
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1COC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C24H21N3O6S/c1-16(28)33-19-11-5-3-9-17(19)15-32-23-18-10-4-6-12-20(18)34(30,31)27(2)22(23)24(29)26-21-13-7-8-14-25-21/h3-14H,15H2,1-2H3,(H,25,26,29)
InChIKeyQFXBMSNBSXLXJX-UHFFFAOYSA-N
XLogP3.17
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate?
The IUPAC name of [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate (CID 151578136) is [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate.
What is the SMILES notation for [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate?
The canonical SMILES for [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate is CC(=O)Oc1ccccc1COC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate?
The InChIKey is QFXBMSNBSXLXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-16(28)33-19-11-5-3-9-17(19)15-32-23-18-10-4-6-12-20(18)34(30,31)27(2)22(23)24(29)26-21-13-7-8-14-25-21/h3-14H,15H2,1-2H3,(H,25,26,29).
What are the key properties of [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate?
[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate has a molecular weight of 479.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate is sourced from PubChem (CID 151578136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).