1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid

C13H15NO5S — CID 110191143

IUPAC1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid
SMILESO=C(Cc1ccccc1)ON1CS(=O)CCC1C(=O)O
InChIInChI=1S/C13H15NO5S/c15-12(8-10-4-2-1-3-5-10)19-14-9-20(18)7-6-11(14)13(16)17/h1-5,11H,6-9H2,(H,16,17)
InChIKeyRQSRBTRKAJIUBP-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.55
Rot. Bonds4

About 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid

1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid (PubChem CID 110191143) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid
PubChem CID110191143
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid
SMILESO=C(Cc1ccccc1)ON1CS(=O)CCC1C(=O)O
InChIInChI=1S/C13H15NO5S/c15-12(8-10-4-2-1-3-5-10)19-14-9-20(18)7-6-11(14)13(16)17/h1-5,11H,6-9H2,(H,16,17)
InChIKeyRQSRBTRKAJIUBP-UHFFFAOYSA-N
XLogP0.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid (CID 110191143) is 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid is O=C(Cc1ccccc1)ON1CS(=O)CCC1C(=O)O.
What is the InChIKey of 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid?
The InChIKey is RQSRBTRKAJIUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(8-10-4-2-1-3-5-10)19-14-9-20(18)7-6-11(14)13(16)17/h1-5,11H,6-9H2,(H,16,17).
What are the key properties of 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid?
1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-(2-phenylacetyl)oxy-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 110191143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).