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

C18H17NO3S — CID 7607220

IUPAC[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-12(13-7-3-2-4-8-13)22-17(20)11-16-18(21)19-14-9-5-6-10-15(14)23-16/h2-10,12,16H,11H2,1H3,(H,19,21)/t12-,16-/m1/s1
InChIKeyXMHNDJQZODXBQB-MLGOLLRUSA-N
MW327.41 g/mol
LogP3.79
Rot. Bonds4

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

[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7607220) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7607220
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-12(13-7-3-2-4-8-13)22-17(20)11-16-18(21)19-14-9-5-6-10-15(14)23-16/h2-10,12,16H,11H2,1H3,(H,19,21)/t12-,16-/m1/s1
InChIKeyXMHNDJQZODXBQB-MLGOLLRUSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276895
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276425
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274381
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 8949636
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274420
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274418
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7435863
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276511
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274415
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7607220) is [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is C[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is XMHNDJQZODXBQB-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12(13-7-3-2-4-8-13)22-17(20)11-16-18(21)19-14-9-5-6-10-15(14)23-16/h2-10,12,16H,11H2,1H3,(H,19,21)/t12-,16-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 327.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7607220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).