6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one

C12H13NO2S — CID 84614787

IUPAC6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2ccc(C(C)=O)cc2NC1=O
InChIInChI=1S/C12H13NO2S/c1-3-10-12(15)13-9-6-8(7(2)14)4-5-11(9)16-10/h4-6,10H,3H2,1-2H3,(H,13,15)
InChIKeyDKTWWJLFTOOMDK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.71
Rot. Bonds2

About 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one

6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one (PubChem CID 84614787) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
PubChem CID84614787
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
SMILESCCC1Sc2ccc(C(C)=O)cc2NC1=O
InChIInChI=1S/C12H13NO2S/c1-3-10-12(15)13-9-6-8(7(2)14)4-5-11(9)16-10/h4-6,10H,3H2,1-2H3,(H,13,15)
InChIKeyDKTWWJLFTOOMDK-UHFFFAOYSA-N
XLogP2.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride
CID 166899697
6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
CID 11601366
methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
CID 23134791
2-ethyl-3-oxo-N-[4-(phenylsulfamoyl)phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 169008465
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
3-ethyl-1H-pyrido[3,4-b][1,4]thiazin-2-one
CID 130597421
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
N-ethyl-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023523
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-fluorophenyl)propanamide
CID 20902898
N-(3-chlorophenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902878
ethyl 3-[3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 20902893
2-ethyl-N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903340

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one (CID 84614787) is 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one is CCC1Sc2ccc(C(C)=O)cc2NC1=O.
What is the InChIKey of 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one?
The InChIKey is DKTWWJLFTOOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-10-12(15)13-9-6-8(7(2)14)4-5-11(9)16-10/h4-6,10H,3H2,1-2H3,(H,13,15).
What are the key properties of 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one?
6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one has a molecular weight of 235.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 84614787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).