[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C16H19NO5S — CID 26201665

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C16H19NO5S/c1-16(2,3)22-14(19)9-21-13(18)8-12-15(20)17-10-6-4-5-7-11(10)23-12/h4-7,12H,8-9H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeyQAFRJHQBYZKLLT-GFCCVEGCSA-N
MW337.40 g/mol
LogP2.37
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 26201665) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID26201665
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C16H19NO5S/c1-16(2,3)22-14(19)9-21-13(18)8-12-15(20)17-10-6-4-5-7-11(10)23-12/h4-7,12H,8-9H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeyQAFRJHQBYZKLLT-GFCCVEGCSA-N
XLogP2.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 26201665) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CC(C)(C)OC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is QAFRJHQBYZKLLT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-16(2,3)22-14(19)9-21-13(18)8-12-15(20)17-10-6-4-5-7-11(10)23-12/h4-7,12H,8-9H2,1-3H3,(H,17,20)/t12-/m1/s1.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 337.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 26201665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).