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

C21H21NO4S — CID 7274415

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C21H21NO4S/c1-3-14-8-10-15(11-9-14)20(24)13(2)26-19(23)12-18-21(25)22-16-6-4-5-7-17(16)27-18/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)/t13-,18+/m1/s1
InChIKeyWGYZBGZMHXFUEA-ACJLOTCBSA-N
MW383.47 g/mol
LogP3.87
Rot. Bonds6

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

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7274415) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7274415
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C21H21NO4S/c1-3-14-8-10-15(11-9-14)20(24)13(2)26-19(23)12-18-21(25)22-16-6-4-5-7-17(16)27-18/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)/t13-,18+/m1/s1
InChIKeyWGYZBGZMHXFUEA-ACJLOTCBSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274381
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607403
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607775
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608290
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 8949636
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276539
[(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
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276425
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274399

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7274415) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CCc1ccc(C(=O)[C@@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is WGYZBGZMHXFUEA-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-3-14-8-10-15(11-9-14)20(24)13(2)26-19(23)12-18-21(25)22-16-6-4-5-7-17(16)27-18/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)/t13-,18+/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 383.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7274415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).