[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C22H24N2O4S — CID 7608918

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C22H24N2O4S/c1-3-14(2)15-8-4-5-9-16(15)23-20(25)13-28-21(26)12-19-22(27)24-17-10-6-7-11-18(17)29-19/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,25)(H,24,27)/t14-,19+/m1/s1
InChIKeyIKIFFTNOQGKTCO-KUHUBIRLSA-N
MW412.51 g/mol
LogP4.18
Rot. Bonds7

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7608918) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7608918
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C22H24N2O4S/c1-3-14(2)15-8-4-5-9-16(15)23-20(25)13-28-21(26)12-19-22(27)24-17-10-6-7-11-18(17)29-19/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,25)(H,24,27)/t14-,19+/m1/s1
InChIKeyIKIFFTNOQGKTCO-KUHUBIRLSA-N
XLogP4.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276753
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622120
[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-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16592629
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622182
[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
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621809
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276919
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7608918) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is IKIFFTNOQGKTCO-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-14(2)15-8-4-5-9-16(15)23-20(25)13-28-21(26)12-19-22(27)24-17-10-6-7-11-18(17)29-19/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,25)(H,24,27)/t14-,19+/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 412.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7608918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).