5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one

C14H11NO2S — CID 57073990

IUPAC5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one
SMILESC#Cc1cc(CC2SCNC2=O)cc(C#C)c1O
InChIInChI=1S/C14H11NO2S/c1-3-10-5-9(6-11(4-2)13(10)16)7-12-14(17)15-8-18-12/h1-2,5-6,12,16H,7-8H2,(H,15,17)
InChIKeyXGFQKBJIYQPGAW-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.09
Rot. Bonds2

About 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one

5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 57073990) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID57073990
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one
SMILESC#Cc1cc(CC2SCNC2=O)cc(C#C)c1O
InChIInChI=1S/C14H11NO2S/c1-3-10-5-9(6-11(4-2)13(10)16)7-12-14(17)15-8-18-12/h1-2,5-6,12,16H,7-8H2,(H,15,17)
InChIKeyXGFQKBJIYQPGAW-UHFFFAOYSA-N
XLogP1.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one (CID 57073990) is 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one is C#Cc1cc(CC2SCNC2=O)cc(C#C)c1O.
What is the InChIKey of 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is XGFQKBJIYQPGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-3-10-5-9(6-11(4-2)13(10)16)7-12-14(17)15-8-18-12/h1-2,5-6,12,16H,7-8H2,(H,15,17).
What are the key properties of 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one?
5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 257.31 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-diethynyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 57073990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).