5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

C14H17NO2S — CID 54468549

IUPAC5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2SCNC2=O)ccc1O
InChIInChI=1S/C14H17NO2S/c1-14(2,3)10-6-9(4-5-11(10)16)7-12-13(17)15-8-18-12/h4-7,16H,8H2,1-3H3,(H,15,17)
InChIKeyXGRBVINFGLLHEW-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.85
Rot. Bonds1

About 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 54468549) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID54468549
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2SCNC2=O)ccc1O
InChIInChI=1S/C14H17NO2S/c1-14(2,3)10-6-9(4-5-11(10)16)7-12-13(17)15-8-18-12/h4-7,16H,8H2,1-3H3,(H,15,17)
InChIKeyXGRBVINFGLLHEW-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 54468549) is 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1cc(C=C2SCNC2=O)ccc1O.
What is the InChIKey of 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XGRBVINFGLLHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-14(2,3)10-6-9(4-5-11(10)16)7-12-13(17)15-8-18-12/h4-7,16H,8H2,1-3H3,(H,15,17).
What are the key properties of 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 263.36 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 54468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).