2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid

C13H17NO5S — CID 2806237

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H17NO5S/c15-11-3-1-10(2-4-11)9-12(13(16)17)14-5-7-20(18,19)8-6-14/h1-4,12,15H,5-9H2,(H,16,17)
InChIKeyWFLIHTZAPGLCMT-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.12
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 2806237) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID2806237
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H17NO5S/c15-11-3-1-10(2-4-11)9-12(13(16)17)14-5-7-20(18,19)8-6-14/h1-4,12,15H,5-9H2,(H,16,17)
InChIKeyWFLIHTZAPGLCMT-UHFFFAOYSA-N
XLogP0.12
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid (CID 2806237) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WFLIHTZAPGLCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-11-3-1-10(2-4-11)9-12(13(16)17)14-5-7-20(18,19)8-6-14/h1-4,12,15H,5-9H2,(H,16,17).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 2806237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).