[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C21H22N2O4S — CID 25162872

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-14(21(26)23(2)13-15-8-4-3-5-9-15)27-19(24)12-18-20(25)22-16-10-6-7-11-17(16)28-18/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)
InChIKeyOSFYLWBFHACRBK-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.08
Rot. Bonds6

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 25162872) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID25162872
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-14(21(26)23(2)13-15-8-4-3-5-9-15)27-19(24)12-18-20(25)22-16-10-6-7-11-17(16)28-18/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)
InChIKeyOSFYLWBFHACRBK-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 25162872) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is OSFYLWBFHACRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14(21(26)23(2)13-15-8-4-3-5-9-15)27-19(24)12-18-20(25)22-16-10-6-7-11-17(16)28-18/h3-11,14,18H,12-13H2,1-2H3,(H,22,25).
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 398.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 25162872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).