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

C19H17ClN2O4S — CID 2621974

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4S/c20-13-7-5-12(6-8-13)10-21-17(23)11-26-18(24)9-16-19(25)22-14-3-1-2-4-15(14)27-16/h1-8,16H,9-11H2,(H,21,23)(H,22,25)/t16-/m0/s1
InChIKeyIIFRSCFEHGUJFJ-INIZCTEOSA-N
MW404.88 g/mol
LogP3.00
Rot. Bonds6

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2621974) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2621974
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O4S/c20-13-7-5-12(6-8-13)10-21-17(23)11-26-18(24)9-16-19(25)22-14-3-1-2-4-15(14)27-16/h1-8,16H,9-11H2,(H,21,23)(H,22,25)/t16-/m0/s1
InChIKeyIIFRSCFEHGUJFJ-INIZCTEOSA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898951
[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-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607047
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
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276919
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55418717
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9304215

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2621974) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is IIFRSCFEHGUJFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-13-7-5-12(6-8-13)10-21-17(23)11-26-18(24)9-16-19(25)22-14-3-1-2-4-15(14)27-16/h1-8,16H,9-11H2,(H,21,23)(H,22,25)/t16-/m0/s1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 404.88 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2621974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).