[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C21H22N2O5S — CID 3228554

IUPAC[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCOCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C21H22N2O5S/c1-27-12-11-22-21(26)19(14-7-3-2-4-8-14)28-18(24)13-17-20(25)23-15-9-5-6-10-16(15)29-17/h2-10,17,19H,11-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyJSEXNYHYJPICTN-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.54
Rot. Bonds8

About [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 3228554) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID3228554
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCOCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C21H22N2O5S/c1-27-12-11-22-21(26)19(14-7-3-2-4-8-14)28-18(24)13-17-20(25)23-15-9-5-6-10-16(15)29-17/h2-10,17,19H,11-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyJSEXNYHYJPICTN-UHFFFAOYSA-N
XLogP2.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
Methyl 2-[4-(3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamido]benzoate
CID 20899579
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 25162872
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4877405
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16276590
methyl 4-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]benzoate
CID 9110677
Ethyl 4-[4-(3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamido]benzoate
CID 16018974
Methyl 2-[4-(2-methyl-3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamido]benzoate
CID 16019007
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid benzylcarbamoyl-methyl ester
CID 24982804
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 8147157
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898975
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2482467

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 3228554) is [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is COCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is JSEXNYHYJPICTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-12-11-22-21(26)19(14-7-3-2-4-8-14)28-18(24)13-17-20(25)23-15-9-5-6-10-16(15)29-17/h2-10,17,19H,11-13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 414.48 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 3228554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).