1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one

C14H19NOS — CID 110713052

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCSc2ccccc21
InChIInChI=1S/C14H19NOS/c1-3-11(4-2)14(16)15-9-10-17-13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyWAJHKFIIABJAPV-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.56
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one (PubChem CID 110713052) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
PubChem CID110713052
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCSc2ccccc21
InChIInChI=1S/C14H19NOS/c1-3-11(4-2)14(16)15-9-10-17-13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyWAJHKFIIABJAPV-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202862
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 79814596
2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one
CID 81089168
(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 95349308
3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one
CID 113307633
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
(4-amino-1-ethylpyrrol-2-yl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61117886
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 36988349

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one (CID 110713052) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one?
The InChIKey is WAJHKFIIABJAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-11(4-2)14(16)15-9-10-17-13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one has a molecular weight of 249.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 110713052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).