3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one

C14H12FNO2S — CID 79709807

IUPAC3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C14H12FNO2S/c15-13-8-11(3-1-2-5-17)7-12(9-13)10-16-4-6-19-14(16)18/h4,6-9,17H,2,5,10H2
InChIKeyVKQOQWHLGYMCNV-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.83
Rot. Bonds3

About 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one

3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one (PubChem CID 79709807) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
PubChem CID79709807
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC Name3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C14H12FNO2S/c15-13-8-11(3-1-2-5-17)7-12(9-13)10-16-4-6-19-14(16)18/h4,6-9,17H,2,5,10H2
InChIKeyVKQOQWHLGYMCNV-UHFFFAOYSA-N
XLogP1.83
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one
CID 79706893
3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 55206177
1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one
CID 79710175
4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79698102
4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699204
3-[(3-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 115646822
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 63312367
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79710148
4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79698643
4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710256

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one (CID 79709807) is 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one is O=c1sccn1Cc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The InChIKey is VKQOQWHLGYMCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2S/c15-13-8-11(3-1-2-5-17)7-12(9-13)10-16-4-6-19-14(16)18/h4,6-9,17H,2,5,10H2.
What are the key properties of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one has a molecular weight of 277.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 79709807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).