[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C20H20N2O5S — CID 7274399

IUPAC[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C20H20N2O5S/c1-12(19(24)21-13-7-3-5-9-15(13)26-2)27-18(23)11-17-20(25)22-14-8-4-6-10-16(14)28-17/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,25)/t12-,17-/m1/s1
InChIKeyKCNILMIYOJPJHP-SJKOYZFVSA-N
MW400.46 g/mol
LogP3.07
Rot. Bonds6

About [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7274399) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7274399
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C20H20N2O5S/c1-12(19(24)21-13-7-3-5-9-15(13)26-2)27-18(23)11-17-20(25)22-14-8-4-6-10-16(14)28-17/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,25)/t12-,17-/m1/s1
InChIKeyKCNILMIYOJPJHP-SJKOYZFVSA-N
XLogP3.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276552
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7435863
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274420
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274418
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42970820
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276539
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274076
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608054
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7606867
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607403

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7274399) is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is COc1ccccc1NC(=O)[C@@H](C)OC(=O)C[C@H]1Sc2ccccc2NC1=O.
What is the InChIKey of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is KCNILMIYOJPJHP-SJKOYZFVSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(19(24)21-13-7-3-5-9-15(13)26-2)27-18(23)11-17-20(25)22-14-8-4-6-10-16(14)28-17/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,25)/t12-,17-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 400.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7274399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).