4-ethyl-7-propanoyl-1,4-benzothiazin-3-one

C13H15NO2S — CID 84615377

IUPAC4-ethyl-7-propanoyl-1,4-benzothiazin-3-one
SMILESCCC(=O)c1ccc2c(c1)SCC(=O)N2CC
InChIInChI=1S/C13H15NO2S/c1-3-11(15)9-5-6-10-12(7-9)17-8-13(16)14(10)4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyQRDTWVIUTQFAFJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.74
Rot. Bonds3

About 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one

4-ethyl-7-propanoyl-1,4-benzothiazin-3-one (PubChem CID 84615377) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-ethyl-7-propanoyl-1,4-benzothiazin-3-one
PubChem CID84615377
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name4-ethyl-7-propanoyl-1,4-benzothiazin-3-one
SMILESCCC(=O)c1ccc2c(c1)SCC(=O)N2CC
InChIInChI=1S/C13H15NO2S/c1-3-11(15)9-5-6-10-12(7-9)17-8-13(16)14(10)4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyQRDTWVIUTQFAFJ-UHFFFAOYSA-N
XLogP2.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoroethyl)-7-propanoyl-1,4-benzothiazin-3-one
CID 84615390
7-acetyl-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84615326
7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one
CID 84615317
7-(1-hydroxyethyl)-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615347
6-bromo-4-ethyl-1,4-benzothiazin-3-one
CID 84615722
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid
CID 5362164
7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615358
4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615350
4-ethyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115259339
1-(7-acetyl-10-ethylphenothiazin-3-yl)ethanone
CID 86059612
4-(2-fluoroethyl)-2-methyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615410

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one?
The IUPAC name of 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one (CID 84615377) is 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one?
The canonical SMILES for 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one is CCC(=O)c1ccc2c(c1)SCC(=O)N2CC.
What is the InChIKey of 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one?
The InChIKey is QRDTWVIUTQFAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-11(15)9-5-6-10-12(7-9)17-8-13(16)14(10)4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one?
4-ethyl-7-propanoyl-1,4-benzothiazin-3-one has a molecular weight of 249.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-propanoyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).