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

C20H19FN2O4S — CID 7607047

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4S/c21-14-7-5-13(6-8-14)9-10-22-18(24)12-27-19(25)11-17-20(26)23-15-3-1-2-4-16(15)28-17/h1-8,17H,9-12H2,(H,22,24)(H,23,26)/t17-/m1/s1
InChIKeyZTPARDMEYCLOIU-QGZVFWFLSA-N
MW402.45 g/mol
LogP2.53
Rot. Bonds7

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

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7607047) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7607047
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4S/c21-14-7-5-13(6-8-14)9-10-22-18(24)12-27-19(25)11-17-20(26)23-15-3-1-2-4-16(15)28-17/h1-8,17H,9-12H2,(H,22,24)(H,23,26)/t17-/m1/s1
InChIKeyZTPARDMEYCLOIU-QGZVFWFLSA-N
XLogP2.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621974
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898951
N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622120
[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-(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-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[2-(4-butylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276838
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607001
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7607047) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is ZTPARDMEYCLOIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c21-14-7-5-13(6-8-14)9-10-22-18(24)12-27-19(25)11-17-20(26)23-15-3-1-2-4-16(15)28-17/h1-8,17H,9-12H2,(H,22,24)(H,23,26)/t17-/m1/s1.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 402.45 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7607047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).