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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Related Compounds

methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate
CID 67635979
1-(7-acetyl-10-ethylphenothiazin-3-yl)ethanone
CID 86059612
7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one
CID 84615205
6-acetyl-2-ethyl-1-oxo-4-propyl-1λ4,4-benzothiazin-3-one
CID 84615868
N-benzyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255384
(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 158274693
6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
CID 82097058
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262
N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255387
(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2,2-difluorocyclopropyl)acetyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 160726554
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083

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).