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

C18H25NO2S — CID 6439155

IUPAC(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\SCNC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-9,20H,10H2,1-6H3,(H,19,21)/b14-9-
InChIKeyBUDGLLLMROWLOB-ZROIWOOFSA-N
MW319.47 g/mol
LogP4.15
Rot. Bonds1

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

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 6439155) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID6439155
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\SCNC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-9,20H,10H2,1-6H3,(H,19,21)/b14-9-
InChIKeyBUDGLLLMROWLOB-ZROIWOOFSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.15
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 (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 6439155) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1cc(/C=C2\SCNC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BUDGLLLMROWLOB-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-9,20H,10H2,1-6H3,(H,19,21)/b14-9-.
What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 319.47 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6439155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).