[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C19H21N3O5S — CID 7628276

IUPAC[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)on1
InChIInChI=1S/C19H21N3O5S/c1-19(2,3)14-9-16(27-22-14)21-15(23)10-26-17(24)8-13-18(25)20-11-6-4-5-7-12(11)28-13/h4-7,9,13H,8,10H2,1-3H3,(H,20,25)(H,21,23)/t13-/m1/s1
InChIKeyHHWXVQZGMCOABV-CYBMUJFWSA-N
MW403.46 g/mol
LogP2.96
Rot. Bonds5

About [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7628276) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7628276
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)on1
InChIInChI=1S/C19H21N3O5S/c1-19(2,3)14-9-16(27-22-14)21-15(23)10-26-17(24)8-13-18(25)20-11-6-4-5-7-12(11)28-13/h4-7,9,13H,8,10H2,1-3H3,(H,20,25)(H,21,23)/t13-/m1/s1
InChIKeyHHWXVQZGMCOABV-CYBMUJFWSA-N
XLogP2.96
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16592629
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608918
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622120
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276753
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622182
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16507756
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621809
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7609144
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621893
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276919

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7628276) is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CC(C)(C)c1cc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)on1.
What is the InChIKey of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is HHWXVQZGMCOABV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-19(2,3)14-9-16(27-22-14)21-15(23)10-26-17(24)8-13-18(25)20-11-6-4-5-7-12(11)28-13/h4-7,9,13H,8,10H2,1-3H3,(H,20,25)(H,21,23)/t13-/m1/s1.
What are the key properties of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 403.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7628276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).