3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid

C13H15NO4S — CID 84614703

IUPAC3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid
SMILESCC(O)c1ccc2c(c1)N(CCC(=O)O)C(=O)CS2
InChIInChI=1S/C13H15NO4S/c1-8(15)9-2-3-11-10(6-9)14(5-4-13(17)18)12(16)7-19-11/h2-3,6,8,15H,4-5,7H2,1H3,(H,17,18)
InChIKeyJSPXUQFMDVTZBT-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.65
Rot. Bonds4

About 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid

3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid (PubChem CID 84614703) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid
PubChem CID84614703
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid
SMILESCC(O)c1ccc2c(c1)N(CCC(=O)O)C(=O)CS2
InChIInChI=1S/C13H15NO4S/c1-8(15)9-2-3-11-10(6-9)14(5-4-13(17)18)12(16)7-19-11/h2-3,6,8,15H,4-5,7H2,1H3,(H,17,18)
InChIKeyJSPXUQFMDVTZBT-UHFFFAOYSA-N
XLogP1.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid?
The IUPAC name of 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid (CID 84614703) is 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid is CC(O)c1ccc2c(c1)N(CCC(=O)O)C(=O)CS2.
What is the InChIKey of 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid?
The InChIKey is JSPXUQFMDVTZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(15)9-2-3-11-10(6-9)14(5-4-13(17)18)12(16)7-19-11/h2-3,6,8,15H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid?
3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid is sourced from PubChem (CID 84614703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).