[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate

C26H20N2O7S — CID 19059470

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H20N2O7S/c29-19(16-7-10-20-21(11-16)35-14-34-20)13-33-26(32)15-5-8-17(9-6-15)27-24(30)12-23-25(31)28-18-3-1-2-4-22(18)36-23/h1-11,23H,12-14H2,(H,27,30)(H,28,31)
InChIKeyLKCDSBWSLXJCHM-UHFFFAOYSA-N
MW504.52 g/mol
LogP3.90
Rot. Bonds7

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate (PubChem CID 19059470) has the molecular formula C26H20N2O7S and a molecular weight of 504.52 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
PubChem CID19059470
Molecular FormulaC26H20N2O7S
Molecular Weight504.52 g/mol
Exact Mass504.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H20N2O7S/c29-19(16-7-10-20-21(11-16)35-14-34-20)13-33-26(32)15-5-8-17(9-6-15)27-24(30)12-23-25(31)28-18-3-1-2-4-22(18)36-23/h1-11,23H,12-14H2,(H,27,30)(H,28,31)
InChIKeyLKCDSBWSLXJCHM-UHFFFAOYSA-N
XLogP3.90
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607545
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
CID 135609846
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126042
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126041
N-ethyl-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzamide
CID 55867373
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7455818
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-sulfamoylphenyl)acetamide
CID 2242401
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9495359

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate (CID 19059470) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate is O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate?
The InChIKey is LKCDSBWSLXJCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7S/c29-19(16-7-10-20-21(11-16)35-14-34-20)13-33-26(32)15-5-8-17(9-6-15)27-24(30)12-23-25(31)28-18-3-1-2-4-22(18)36-23/h1-11,23H,12-14H2,(H,27,30)(H,28,31).
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate has a molecular weight of 504.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 19059470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).