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

C20H20N2O4S — CID 2622120

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCCc1ccc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-2-13-7-9-14(10-8-13)21-18(23)12-26-19(24)11-17-20(25)22-15-5-3-4-6-16(15)27-17/h3-10,17H,2,11-12H2,1H3,(H,21,23)(H,22,25)/t17-/m0/s1
InChIKeyLOZCMZXLBKHIIU-KRWDZBQOSA-N
MW384.46 g/mol
LogP3.23
Rot. Bonds6

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

[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2622120) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2622120
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCCc1ccc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-2-13-7-9-14(10-8-13)21-18(23)12-26-19(24)11-17-20(25)22-15-5-3-4-6-16(15)27-17/h3-10,17H,2,11-12H2,1H3,(H,21,23)(H,22,25)/t17-/m0/s1
InChIKeyLOZCMZXLBKHIIU-KRWDZBQOSA-N
XLogP3.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276753
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607001
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622182
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608918
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621974
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2449404
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16507756
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607047
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2550456
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42985926
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2622120) is [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CCc1ccc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is LOZCMZXLBKHIIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-2-13-7-9-14(10-8-13)21-18(23)12-26-19(24)11-17-20(25)22-15-5-3-4-6-16(15)27-17/h3-10,17H,2,11-12H2,1H3,(H,21,23)(H,22,25)/t17-/m0/s1.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 384.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2622120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).