2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide

C9H9FN2O2S — CID 166431134

IUPAC2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide
SMILESC=C(F)C(=O)NC1(c2nccs2)COC1
InChIInChI=1S/C9H9FN2O2S/c1-6(10)7(13)12-9(4-14-5-9)8-11-2-3-15-8/h2-3H,1,4-5H2,(H,12,13)
InChIKeyHGMQUMIKVRXCSI-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.97
Rot. Bonds3

About 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide

2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide (PubChem CID 166431134) has the molecular formula C9H9FN2O2S and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide
PubChem CID166431134
Molecular FormulaC9H9FN2O2S
Molecular Weight228.25 g/mol
Exact Mass228.04
IUPAC Name2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide
SMILESC=C(F)C(=O)NC1(c2nccs2)COC1
InChIInChI=1S/C9H9FN2O2S/c1-6(10)7(13)12-9(4-14-5-9)8-11-2-3-15-8/h2-3H,1,4-5H2,(H,12,13)
InChIKeyHGMQUMIKVRXCSI-UHFFFAOYSA-N
XLogP0.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide (CID 166431134) is 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide is C=C(F)C(=O)NC1(c2nccs2)COC1.
What is the InChIKey of 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide?
The InChIKey is HGMQUMIKVRXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2S/c1-6(10)7(13)12-9(4-14-5-9)8-11-2-3-15-8/h2-3H,1,4-5H2,(H,12,13).
What are the key properties of 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide?
2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide has a molecular weight of 228.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(1,3-thiazol-2-yl)oxetan-3-yl]prop-2-enamide is sourced from PubChem (CID 166431134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).