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

C20H20N2O6S — CID 2622182

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1OC
InChIInChI=1S/C20H20N2O6S/c1-26-14-8-7-12(9-15(14)27-2)21-18(23)11-28-19(24)10-17-20(25)22-13-5-3-4-6-16(13)29-17/h3-9,17H,10-11H2,1-2H3,(H,21,23)(H,22,25)/t17-/m0/s1
InChIKeyMDUSWPXPJUWKMM-KRWDZBQOSA-N
MW416.46 g/mol
LogP2.69
Rot. Bonds7

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2622182) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2622182
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1OC
InChIInChI=1S/C20H20N2O6S/c1-26-14-8-7-12(9-15(14)27-2)21-18(23)11-28-19(24)10-17-20(25)22-13-5-3-4-6-16(13)29-17/h3-9,17H,10-11H2,1-2H3,(H,21,23)(H,22,25)/t17-/m0/s1
InChIKeyMDUSWPXPJUWKMM-KRWDZBQOSA-N
XLogP2.69
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622120
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276753
N-(4-methoxy-3-sulfamoylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 8000269
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2449404
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16507756
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42985926
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16592629
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9242306
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608918

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2622182) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is COc1ccc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is MDUSWPXPJUWKMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-26-14-8-7-12(9-15(14)27-2)21-18(23)11-28-19(24)10-17-20(25)22-13-5-3-4-6-16(13)29-17/h3-9,17H,10-11H2,1-2H3,(H,21,23)(H,22,25)/t17-/m0/s1.
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 416.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2622182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).