5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C20H27NO2S2 — CID 57056771

IUPAC5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=C(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C20H27NO2S2/c1-11(16-17(23)21-18(24-8)25-16)12-9-13(19(2,3)4)15(22)14(10-12)20(5,6)7/h9-10,22H,1-8H3
InChIKeyFCVFTQCLVNTRRD-UHFFFAOYSA-N
MW377.58 g/mol
LogP5.71
Rot. Bonds1

About 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one

5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 57056771) has the molecular formula C20H27NO2S2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID57056771
Molecular FormulaC20H27NO2S2
Molecular Weight377.58 g/mol
Exact Mass377.15
IUPAC Name5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=C(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C20H27NO2S2/c1-11(16-17(23)21-18(24-8)25-16)12-9-13(19(2,3)4)15(22)14(10-12)20(5,6)7/h9-10,22H,1-8H3
InChIKeyFCVFTQCLVNTRRD-UHFFFAOYSA-N
XLogP5.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 57056771) is 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)C(=C(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.
What is the InChIKey of 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is FCVFTQCLVNTRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S2/c1-11(16-17(23)21-18(24-8)25-16)12-9-13(19(2,3)4)15(22)14(10-12)20(5,6)7/h9-10,22H,1-8H3.
What are the key properties of 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 377.58 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 57056771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).