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

C20H19N3O5S — CID 42898951

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Sc2ccccc2NC1=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H19N3O5S/c24-17(23-20(27)21-11-13-6-2-1-3-7-13)12-28-18(25)10-16-19(26)22-14-8-4-5-9-15(14)29-16/h1-9,16H,10-12H2,(H,22,26)(H2,21,23,24,27)
InChIKeyJPSNFCLFMVMAJC-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.06
Rot. Bonds6

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

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 42898951) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID42898951
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Sc2ccccc2NC1=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H19N3O5S/c24-17(23-20(27)21-11-13-6-2-1-3-7-13)12-28-18(25)10-16-19(26)22-14-8-4-5-9-15(14)29-16/h1-9,16H,10-12H2,(H,22,26)(H2,21,23,24,27)
InChIKeyJPSNFCLFMVMAJC-UHFFFAOYSA-N
XLogP2.06
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621893
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55418717
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621974
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 41144483
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607047
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126042
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126041
[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-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-phenylmethoxyacetamide
CID 9227408

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 42898951) is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(COC(=O)CC1Sc2ccccc2NC1=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is JPSNFCLFMVMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-17(23-20(27)21-11-13-6-2-1-3-7-13)12-28-18(25)10-16-19(26)22-14-8-4-5-9-15(14)29-16/h1-9,16H,10-12H2,(H,22,26)(H2,21,23,24,27).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 413.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 42898951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).