[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C21H19NO6S — CID 8921794

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)CSc2ccccc21)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19NO6S/c23-16(14-5-6-17-18(11-14)27-10-9-26-17)12-28-21(25)7-8-22-15-3-1-2-4-19(15)29-13-20(22)24/h1-6,11H,7-10,12-13H2
InChIKeyGRGAMHLIQJKYMU-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.71
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921794) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921794
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)CSc2ccccc21)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19NO6S/c23-16(14-5-6-17-18(11-14)27-10-9-26-17)12-28-21(25)7-8-22-15-3-1-2-4-19(15)29-13-20(22)24/h1-6,11H,7-10,12-13H2
InChIKeyGRGAMHLIQJKYMU-UHFFFAOYSA-N
XLogP2.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921740
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922080
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
CID 5183286
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379673
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922505
[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8677288
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922703
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804354
[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921452
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921794) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is O=C(CCN1C(=O)CSc2ccccc21)OCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is GRGAMHLIQJKYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c23-16(14-5-6-17-18(11-14)27-10-9-26-17)12-28-21(25)7-8-22-15-3-1-2-4-19(15)29-13-20(22)24/h1-6,11H,7-10,12-13H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 413.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).