[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C21H20N2O8S — CID 26193962

IUPAC[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)COC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H20N2O8S/c1-22(10-14-12-29-16-7-3-4-8-17(16)31-14)19(24)13-30-20(25)11-23-21(26)15-6-2-5-9-18(15)32(23,27)28/h2-9,14H,10-13H2,1H3/t14-/m0/s1
InChIKeyNXPVLCBOJFUWNY-AWEZNQCLSA-N
MW460.46 g/mol
LogP0.67
Rot. Bonds6

About [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 26193962) has the molecular formula C21H20N2O8S and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID26193962
Molecular FormulaC21H20N2O8S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)COC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H20N2O8S/c1-22(10-14-12-29-16-7-3-4-8-17(16)31-14)19(24)13-30-20(25)11-23-21(26)15-6-2-5-9-18(15)32(23,27)28/h2-9,14H,10-13H2,1H3/t14-/m0/s1
InChIKeyNXPVLCBOJFUWNY-AWEZNQCLSA-N
XLogP0.67
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 26193962) is [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is CN(C[C@H]1COc2ccccc2O1)C(=O)COC(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is NXPVLCBOJFUWNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N2O8S/c1-22(10-14-12-29-16-7-3-4-8-17(16)31-14)19(24)13-30-20(25)11-23-21(26)15-6-2-5-9-18(15)32(23,27)28/h2-9,14H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 460.46 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 26193962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).