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

C11H11NO3S — CID 676908

IUPAC[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c1-7(13)15-6-10-11(14)12-8-4-2-3-5-9(8)16-10/h2-5,10H,6H2,1H3,(H,12,14)/t10-/m0/s1
InChIKeyIADDOIGRONETAH-JTQLQIEISA-N
MW237.28 g/mol
LogP1.66
Rot. Bonds2

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

[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate (PubChem CID 676908) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
PubChem CID676908
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c1-7(13)15-6-10-11(14)12-8-4-2-3-5-9(8)16-10/h2-5,10H,6H2,1H3,(H,12,14)/t10-/m0/s1
InChIKeyIADDOIGRONETAH-JTQLQIEISA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanoate
CID 9277724
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-phenylmethoxyacetamide
CID 9227408
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate?
The IUPAC name of [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate (CID 676908) is [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate?
The canonical SMILES for [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate is CC(=O)OC[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate?
The InChIKey is IADDOIGRONETAH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11NO3S/c1-7(13)15-6-10-11(14)12-8-4-2-3-5-9(8)16-10/h2-5,10H,6H2,1H3,(H,12,14)/t10-/m0/s1.
What are the key properties of [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate?
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate has a molecular weight of 237.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate is sourced from PubChem (CID 676908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).