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

C16H17NO3S — CID 65323738

IUPAC3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCOc1ccc(C#CCO)c(Cn2c(C)c(C)sc2=O)c1
InChIInChI=1S/C16H17NO3S/c1-11-12(2)21-16(19)17(11)10-14-9-15(20-3)7-6-13(14)5-4-8-18/h6-7,9,18H,8,10H2,1-3H3
InChIKeyXUWURKRHZDAHRD-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.93
Rot. Bonds3

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

3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 65323738) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID65323738
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCOc1ccc(C#CCO)c(Cn2c(C)c(C)sc2=O)c1
InChIInChI=1S/C16H17NO3S/c1-11-12(2)21-16(19)17(11)10-14-9-15(20-3)7-6-13(14)5-4-8-18/h6-7,9,18H,8,10H2,1-3H3
InChIKeyXUWURKRHZDAHRD-UHFFFAOYSA-N
XLogP1.93
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 65323738) is 3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one is COc1ccc(C#CCO)c(Cn2c(C)c(C)sc2=O)c1.
What is the InChIKey of 3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is XUWURKRHZDAHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-12(2)21-16(19)17(11)10-14-9-15(20-3)7-6-13(14)5-4-8-18/h6-7,9,18H,8,10H2,1-3H3.
What are the key properties of 3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 303.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 65323738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).