2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid

C13H13NO4S — CID 84615306

IUPAC2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC(=O)c1ccc2c(c1)SCC(=O)N2C(C)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-7(13(17)18)14-10-4-3-9(8(2)15)5-11(10)19-6-12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyUUEHOVNCMWSVBE-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.80
Rot. Bonds3

About 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid

2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84615306) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
PubChem CID84615306
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC(=O)c1ccc2c(c1)SCC(=O)N2C(C)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-7(13(17)18)14-10-4-3-9(8(2)15)5-11(10)19-6-12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyUUEHOVNCMWSVBE-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid (CID 84615306) is 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid is CC(=O)c1ccc2c(c1)SCC(=O)N2C(C)C(=O)O.
What is the InChIKey of 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is UUEHOVNCMWSVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-7(13(17)18)14-10-4-3-9(8(2)15)5-11(10)19-6-12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84615306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).