5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H23NO2S2 — CID 54514606

IUPAC5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2SC(=S)NC2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H23NO2S2/c1-17(2,3)11-7-10(8-13-15(21)19-16(22)23-13)14(20)12(9-11)18(4,5)6/h7-9,20H,1-6H3,(H,19,21,22)
InChIKeyYLNMAVPJJMVHPE-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.48
Rot. Bonds1

About 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 54514606) has the molecular formula C18H23NO2S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID54514606
Molecular FormulaC18H23NO2S2
Molecular Weight349.52 g/mol
Exact Mass349.12
IUPAC Name5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(C=C2SC(=S)NC2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H23NO2S2/c1-17(2,3)11-7-10(8-13-15(21)19-16(22)23-13)14(20)12(9-11)18(4,5)6/h7-9,20H,1-6H3,(H,19,21,22)
InChIKeyYLNMAVPJJMVHPE-UHFFFAOYSA-N
XLogP4.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 54514606) is 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)c1cc(C=C2SC(=S)NC2=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YLNMAVPJJMVHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S2/c1-17(2,3)11-7-10(8-13-15(21)19-16(22)23-13)14(20)12(9-11)18(4,5)6/h7-9,20H,1-6H3,(H,19,21,22).
What are the key properties of 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 349.52 g/mol, XLogP of 4.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54514606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).