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

C13H10FNO2S — CID 63312367

IUPAC3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1ccc(C#CCO)cc1F
InChIInChI=1S/C13H10FNO2S/c14-12-8-10(2-1-6-16)3-4-11(12)9-15-5-7-18-13(15)17/h3-5,7-8,16H,6,9H2
InChIKeyYBTRAXDXEOYOQE-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.44
Rot. Bonds2

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

3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one (PubChem CID 63312367) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
PubChem CID63312367
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1Cc1ccc(C#CCO)cc1F
InChIInChI=1S/C13H10FNO2S/c14-12-8-10(2-1-6-16)3-4-11(12)9-15-5-7-18-13(15)17/h3-5,7-8,16H,6,9H2
InChIKeyYBTRAXDXEOYOQE-UHFFFAOYSA-N
XLogP1.44
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.44
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-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310494
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131152359
3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 55206177
3-[(2,5-difluorophenyl)methyl]-1,3-thiazol-2-one
CID 115659281
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-1,3-thiazol-2-one
CID 65323692
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 63606327
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79468264
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
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65366205
3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 62142099

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one (CID 63312367) is 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one is O=c1sccn1Cc1ccc(C#CCO)cc1F.
What is the InChIKey of 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
The InChIKey is YBTRAXDXEOYOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-12-8-10(2-1-6-16)3-4-11(12)9-15-5-7-18-13(15)17/h3-5,7-8,16H,6,9H2.
What are the key properties of 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one?
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one has a molecular weight of 263.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 63312367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).