6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one

C9H13FN2O3S — CID 22857969

IUPAC6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one
SMILESNC1=C(F)CN([C@H]2CC[C@@H](CO)O2)C(=O)S1
InChIInChI=1S/C9H13FN2O3S/c10-6-3-12(9(14)16-8(6)11)7-2-1-5(4-13)15-7/h5,7,13H,1-4,11H2/t5-,7+/m0/s1
InChIKeyLIRIGVRNYRWCQQ-CAHLUQPWSA-N
MW248.28 g/mol
LogP0.75
Rot. Bonds2

About 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one

6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one (PubChem CID 22857969) has the molecular formula C9H13FN2O3S and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one.

Molecular Properties

Compound Name6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one
PubChem CID22857969
Molecular FormulaC9H13FN2O3S
Molecular Weight248.28 g/mol
Exact Mass248.06
IUPAC Name6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one
SMILESNC1=C(F)CN([C@H]2CC[C@@H](CO)O2)C(=O)S1
InChIInChI=1S/C9H13FN2O3S/c10-6-3-12(9(14)16-8(6)11)7-2-1-5(4-13)15-7/h5,7,13H,1-4,11H2/t5-,7+/m0/s1
InChIKeyLIRIGVRNYRWCQQ-CAHLUQPWSA-N
XLogP0.75
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one?
The IUPAC name of 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one (CID 22857969) is 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one.
What is the SMILES notation for 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one?
The canonical SMILES for 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one is NC1=C(F)CN([C@H]2CC[C@@H](CO)O2)C(=O)S1.
What is the InChIKey of 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one?
The InChIKey is LIRIGVRNYRWCQQ-CAHLUQPWSA-N. The full InChI is InChI=1S/C9H13FN2O3S/c10-6-3-12(9(14)16-8(6)11)7-2-1-5(4-13)15-7/h5,7,13H,1-4,11H2/t5-,7+/m0/s1.
What are the key properties of 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one?
6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one has a molecular weight of 248.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-fluoro-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4H-1,3-thiazin-2-one is sourced from PubChem (CID 22857969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).