2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide

C21H22N2O5S — CID 57377710

IUPAC2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H22N2O5S/c1-3-22(4-2)18(24)14-23-19(20(25)15-10-6-5-7-11-15)21(26)16-12-8-9-13-17(16)29(23,27)28/h5-13,19H,3-4,14H2,1-2H3
InChIKeyNFZHWUOELGMAEH-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.99
Rot. Bonds6

About 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide

2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide (PubChem CID 57377710) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide
PubChem CID57377710
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H22N2O5S/c1-3-22(4-2)18(24)14-23-19(20(25)15-10-6-5-7-11-15)21(26)16-12-8-9-13-17(16)29(23,27)28/h5-13,19H,3-4,14H2,1-2H3
InChIKeyNFZHWUOELGMAEH-UHFFFAOYSA-N
XLogP1.99
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one
CID 57377707
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 123512616
N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993037
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
[(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone
CID 7367131
[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
CID 7395864
1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
CID 70451061
3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91498228
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
CID 90821398
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
2-(2,5-dimethylpyrrol-1-yl)-N,N-diethylacetamide
CID 110688830
N-benzyl-N-ethyl-2-(1,1,3-trioxo-2-phenyl-1λ6,2,4-benzothiadiazin-4-yl)acetamide
CID 122245031

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide?
The IUPAC name of 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide (CID 57377710) is 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide.
What is the SMILES notation for 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide?
The canonical SMILES for 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide?
The InChIKey is NFZHWUOELGMAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-22(4-2)18(24)14-23-19(20(25)15-10-6-5-7-11-15)21(26)16-12-8-9-13-17(16)29(23,27)28/h5-13,19H,3-4,14H2,1-2H3.
What are the key properties of 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide?
2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide has a molecular weight of 414.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide is sourced from PubChem (CID 57377710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).