2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid

C14H17NO4S — CID 84615356

IUPAC2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid
SMILESCC(O)c1ccc2c(c1)SCC(=O)N2C(C)(C)C(=O)O
InChIInChI=1S/C14H17NO4S/c1-8(16)9-4-5-10-11(6-9)20-7-12(17)15(10)14(2,3)13(18)19/h4-6,8,16H,7H2,1-3H3,(H,18,19)
InChIKeyAYBAOBYUMCUGTJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.04
Rot. Bonds3

About 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid

2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid (PubChem CID 84615356) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid
PubChem CID84615356
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid
SMILESCC(O)c1ccc2c(c1)SCC(=O)N2C(C)(C)C(=O)O
InChIInChI=1S/C14H17NO4S/c1-8(16)9-4-5-10-11(6-9)20-7-12(17)15(10)14(2,3)13(18)19/h4-6,8,16H,7H2,1-3H3,(H,18,19)
InChIKeyAYBAOBYUMCUGTJ-UHFFFAOYSA-N
XLogP2.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
CID 58857186
[2-[2-Ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
CID 72445496
[2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(E)-prop-1-enyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-2-oxoethyl] acetate
CID 143449657
4-(2-Fluoroethyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615362
7-[hydroxy(phenyl)methyl]-4H-1,4-benzothiazin-3-one
CID 58828750
7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one
CID 90090000
4-Acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one
CID 90090022
tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate
CID 91096170
3-[6-(1-Hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]propanoic acid
CID 84614703
2-[6-(1-Hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid
CID 84614726
4-[6-(1-Hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 84614727
7-(1-hydroxyethyl)-4H-1,4-benzothiazin-3-one
CID 84614793

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid (CID 84615356) is 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid is CC(O)c1ccc2c(c1)SCC(=O)N2C(C)(C)C(=O)O.
What is the InChIKey of 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid?
The InChIKey is AYBAOBYUMCUGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-8(16)9-4-5-10-11(6-9)20-7-12(17)15(10)14(2,3)13(18)19/h4-6,8,16H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid?
2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84615356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).