3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

C11H8FNO4S — CID 57009093

IUPAC3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESO=C(O)CC(C(=O)S)c1nc2c(F)cccc2o1
InChIInChI=1S/C11H8FNO4S/c12-6-2-1-3-7-9(6)13-10(17-7)5(11(16)18)4-8(14)15/h1-3,5H,4H2,(H,14,15)(H,16,18)
InChIKeyKZIKZNLHQTWHTK-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.98
Rot. Bonds4

About 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (PubChem CID 57009093) has the molecular formula C11H8FNO4S and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
PubChem CID57009093
Molecular FormulaC11H8FNO4S
Molecular Weight269.25 g/mol
Exact Mass269.02
IUPAC Name3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESO=C(O)CC(C(=O)S)c1nc2c(F)cccc2o1
InChIInChI=1S/C11H8FNO4S/c12-6-2-1-3-7-9(6)13-10(17-7)5(11(16)18)4-8(14)15/h1-3,5H,4H2,(H,14,15)(H,16,18)
InChIKeyKZIKZNLHQTWHTK-UHFFFAOYSA-N
XLogP1.98
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (CID 57009093) is 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is O=C(O)CC(C(=O)S)c1nc2c(F)cccc2o1.
What is the InChIKey of 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is KZIKZNLHQTWHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO4S/c12-6-2-1-3-7-9(6)13-10(17-7)5(11(16)18)4-8(14)15/h1-3,5H,4H2,(H,14,15)(H,16,18).
What are the key properties of 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 57009093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).