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

C14H12FNO2S — CID 55206177

IUPAC3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H12FNO2S/c15-13-5-4-12(10-16-6-8-19-14(16)18)11(9-13)3-1-2-7-17/h4-6,8-9,17H,2,7,10H2
InChIKeyZSDFXVKCPHJWRS-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.83
Rot. Bonds3

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

3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one (PubChem CID 55206177) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
PubChem CID55206177
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC Name3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H12FNO2S/c15-13-5-4-12(10-16-6-8-19-14(16)18)11(9-13)3-1-2-7-17/h4-6,8-9,17H,2,7,10H2
InChIKeyZSDFXVKCPHJWRS-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-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 79709807
3-[(2-amino-4-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 64769407
3-[(2,5-difluorophenyl)methyl]-1,3-thiazol-2-one
CID 115659281
2-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131057841
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methylpyrimidin-2-one
CID 63206092
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 63312367
4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide
CID 64765617
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 55131365
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-1,3-thiazol-2-one
CID 65323692
3-[(3-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 115646822
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357996
4-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 83219732

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one (CID 55206177) is 3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one is O=c1sccn1Cc1ccc(F)cc1C#CCCO.
What is the InChIKey of 3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The InChIKey is ZSDFXVKCPHJWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2S/c15-13-5-4-12(10-16-6-8-19-14(16)18)11(9-13)3-1-2-7-17/h4-6,8-9,17H,2,7,10H2.
What are the key properties of 3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
3-[[4-fluoro-2-(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-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 55206177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).