[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C20H19ClN2O4S — CID 7609144

IUPAC[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@@H](NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClN2O4S/c1-12(13-6-2-3-7-14(13)21)22-18(24)11-27-19(25)10-17-20(26)23-15-8-4-5-9-16(15)28-17/h2-9,12,17H,10-11H2,1H3,(H,22,24)(H,23,26)/t12-,17-/m1/s1
InChIKeyFFIRJHCRLKAHBP-SJKOYZFVSA-N
MW418.90 g/mol
LogP3.56
Rot. Bonds6

About [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7609144) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7609144
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@@H](NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClN2O4S/c1-12(13-6-2-3-7-14(13)21)22-18(24)11-27-19(25)10-17-20(26)23-15-8-4-5-9-16(15)28-17/h2-9,12,17H,10-11H2,1H3,(H,22,24)(H,23,26)/t12-,17-/m1/s1
InChIKeyFFIRJHCRLKAHBP-SJKOYZFVSA-N
XLogP3.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276919
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607001
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276895
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608918
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9232458
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621809
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622120
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276753
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16592629
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7609144) is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is C[C@@H](NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O)c1ccccc1Cl.
What is the InChIKey of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is FFIRJHCRLKAHBP-SJKOYZFVSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-12(13-6-2-3-7-14(13)21)22-18(24)11-27-19(25)10-17-20(26)23-15-8-4-5-9-16(15)28-17/h2-9,12,17H,10-11H2,1H3,(H,22,24)(H,23,26)/t12-,17-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 418.90 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7609144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).