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

C14H17NO2S — CID 11601366

IUPAC6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
SMILESCCCCC1Sc2ccc(C(C)=O)cc2NC1=O
InChIInChI=1S/C14H17NO2S/c1-3-4-5-13-14(17)15-11-8-10(9(2)16)6-7-12(11)18-13/h6-8,13H,3-5H2,1-2H3,(H,15,17)
InChIKeyPUFJAQWNFJASSK-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.49
Rot. Bonds4

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

6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one (PubChem CID 11601366) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
PubChem CID11601366
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
SMILESCCCCC1Sc2ccc(C(C)=O)cc2NC1=O
InChIInChI=1S/C14H17NO2S/c1-3-4-5-13-14(17)15-11-8-10(9(2)16)6-7-12(11)18-13/h6-8,13H,3-5H2,1-2H3,(H,15,17)
InChIKeyPUFJAQWNFJASSK-UHFFFAOYSA-N
XLogP3.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 84614787
methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
CID 23134791
2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride
CID 166899697
butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 142023234
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid
CID 120614277
3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84640451
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone
CID 166446200
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
CID 116830131
N-ethyl-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023523

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one (CID 11601366) is 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one is CCCCC1Sc2ccc(C(C)=O)cc2NC1=O.
What is the InChIKey of 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one?
The InChIKey is PUFJAQWNFJASSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-4-5-13-14(17)15-11-8-10(9(2)16)6-7-12(11)18-13/h6-8,13H,3-5H2,1-2H3,(H,15,17).
What are the key properties of 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one?
6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one has a molecular weight of 263.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 11601366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).