6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one

C13H15NO4S — CID 84615918

IUPAC6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESCCN1C(=O)C(C)S(=O)(=O)c2ccc(C(C)=O)cc21
InChIInChI=1S/C13H15NO4S/c1-4-14-11-7-10(8(2)15)5-6-12(11)19(17,18)9(3)13(14)16/h5-7,9H,4H2,1-3H3
InChIKeyWASQVZABIFMRFA-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.42
Rot. Bonds2

About 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one

6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one (PubChem CID 84615918) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one
PubChem CID84615918
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESCCN1C(=O)C(C)S(=O)(=O)c2ccc(C(C)=O)cc21
InChIInChI=1S/C13H15NO4S/c1-4-14-11-7-10(8(2)15)5-6-12(11)19(17,18)9(3)13(14)16/h5-7,9H,4H2,1-3H3
InChIKeyWASQVZABIFMRFA-UHFFFAOYSA-N
XLogP1.42
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The IUPAC name of 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one (CID 84615918) is 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one is CCN1C(=O)C(C)S(=O)(=O)c2ccc(C(C)=O)cc21.
What is the InChIKey of 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The InChIKey is WASQVZABIFMRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-4-14-11-7-10(8(2)15)5-6-12(11)19(17,18)9(3)13(14)16/h5-7,9H,4H2,1-3H3.
What are the key properties of 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one?
6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one has a molecular weight of 281.33 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-ethyl-2-methyl-1,1-dioxo-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 84615918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).