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

C14H17NO4S — CID 84614727

IUPAC4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
SMILESCC(O)c1ccc2c(c1)N(CCCC(=O)O)C(=O)CS2
InChIInChI=1S/C14H17NO4S/c1-9(16)10-4-5-12-11(7-10)15(13(17)8-20-12)6-2-3-14(18)19/h4-5,7,9,16H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyDCSNXDSLEYPNGN-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.04
Rot. Bonds5

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

4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid (PubChem CID 84614727) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
PubChem CID84614727
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
SMILESCC(O)c1ccc2c(c1)N(CCCC(=O)O)C(=O)CS2
InChIInChI=1S/C14H17NO4S/c1-9(16)10-4-5-12-11(7-10)15(13(17)8-20-12)6-2-3-14(18)19/h4-5,7,9,16H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyDCSNXDSLEYPNGN-UHFFFAOYSA-N
XLogP2.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The IUPAC name of 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid (CID 84614727) is 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid.
What is the SMILES notation for 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The canonical SMILES for 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid is CC(O)c1ccc2c(c1)N(CCCC(=O)O)C(=O)CS2.
What is the InChIKey of 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
The InChIKey is DCSNXDSLEYPNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9(16)10-4-5-12-11(7-10)15(13(17)8-20-12)6-2-3-14(18)19/h4-5,7,9,16H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid?
4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid is sourced from PubChem (CID 84614727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).