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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).