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

C15H14FNO2S — CID 63310530

IUPAC3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(F)c(C#CCO)c2)c1C
InChIInChI=1S/C15H14FNO2S/c1-10-11(2)20-15(19)17(10)9-12-5-6-14(16)13(8-12)4-3-7-18/h5-6,8,18H,7,9H2,1-2H3
InChIKeyNPOFDHYYNQPXJM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds2

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

3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 63310530) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID63310530
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(F)c(C#CCO)c2)c1C
InChIInChI=1S/C15H14FNO2S/c1-10-11(2)20-15(19)17(10)9-12-5-6-14(16)13(8-12)4-3-7-18/h5-6,8,18H,7,9H2,1-2H3
InChIKeyNPOFDHYYNQPXJM-UHFFFAOYSA-N
XLogP2.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 63310530) is 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(Cc2ccc(F)c(C#CCO)c2)c1C.
What is the InChIKey of 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is NPOFDHYYNQPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-10-11(2)20-15(19)17(10)9-12-5-6-14(16)13(8-12)4-3-7-18/h5-6,8,18H,7,9H2,1-2H3.
What are the key properties of 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 63310530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).