[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C20H20N2O6S — CID 8673604

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)CSc3ccccc32)c(OC)c1
InChIInChI=1S/C20H20N2O6S/c1-26-13-7-8-14(16(9-13)27-2)21-18(23)11-28-20(25)10-22-15-5-3-4-6-17(15)29-12-19(22)24/h3-9H,10-12H2,1-2H3,(H,21,23)
InChIKeyHCXUNIKFBRLFBQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.32
Rot. Bonds7

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 8673604) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID8673604
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)CSc3ccccc32)c(OC)c1
InChIInChI=1S/C20H20N2O6S/c1-26-13-7-8-14(16(9-13)27-2)21-18(23)11-28-20(25)10-22-15-5-3-4-6-17(15)29-12-19(22)24/h3-9H,10-12H2,1-2H3,(H,21,23)
InChIKeyHCXUNIKFBRLFBQ-UHFFFAOYSA-N
XLogP2.32
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673734
[2-(4-methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673538
N-(3-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51194798
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175667
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2686366
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
N-(3-acetamido-4-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 35347666
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793351
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673730
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555281

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 8673604) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is COc1ccc(NC(=O)COC(=O)CN2C(=O)CSc3ccccc32)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is HCXUNIKFBRLFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-26-13-7-8-14(16(9-13)27-2)21-18(23)11-28-20(25)10-22-15-5-3-4-6-17(15)29-12-19(22)24/h3-9H,10-12H2,1-2H3,(H,21,23).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 416.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 8673604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).