7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one

C13H13NO2S — CID 84615358

IUPAC7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one
SMILESC#CCN1C(=O)CSc2cc(C(C)O)ccc21
InChIInChI=1S/C13H13NO2S/c1-3-6-14-11-5-4-10(9(2)15)7-12(11)17-8-13(14)16/h1,4-5,7,9,15H,6,8H2,2H3
InChIKeyHFSZYHWZVHRFRP-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.81
Rot. Bonds2

About 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one

7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one (PubChem CID 84615358) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one
PubChem CID84615358
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one
SMILESC#CCN1C(=O)CSc2cc(C(C)O)ccc21
InChIInChI=1S/C13H13NO2S/c1-3-6-14-11-5-4-10(9(2)15)7-12(11)17-8-13(14)16/h1,4-5,7,9,15H,6,8H2,2H3
InChIKeyHFSZYHWZVHRFRP-UHFFFAOYSA-N
XLogP1.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(1-hydroxyethyl)-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615347
4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615350
4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615367
2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid
CID 84615356
4-cyclohexyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615366
6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84614731
4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 84616292
4-ethyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615377
7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
CID 84616290
2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile
CID 84758428
7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one
CID 116994496
5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one
CID 84758316

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one (CID 84615358) is 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one is C#CCN1C(=O)CSc2cc(C(C)O)ccc21.
What is the InChIKey of 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one?
The InChIKey is HFSZYHWZVHRFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-3-6-14-11-5-4-10(9(2)15)7-12(11)17-8-13(14)16/h1,4-5,7,9,15H,6,8H2,2H3.
What are the key properties of 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one?
7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one has a molecular weight of 247.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).