(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C20H27NO2S2 — CID 5322384

IUPAC(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1
InChIInChI=1S/C20H27NO2S2/c1-8-24-18-21-15(17(23)25-18)11-12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3/b15-11-
InChIKeyPMMALLNKBHDDLN-PTNGSMBKSA-N
MW377.58 g/mol
LogP5.71
Rot. Bonds2

About (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 5322384) has the molecular formula C20H27NO2S2 and a molecular weight of 377.58 g/mol. Its IUPAC name is (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID5322384
Molecular FormulaC20H27NO2S2
Molecular Weight377.58 g/mol
Exact Mass377.15
IUPAC Name(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1
InChIInChI=1S/C20H27NO2S2/c1-8-24-18-21-15(17(23)25-18)11-12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3/b15-11-
InChIKeyPMMALLNKBHDDLN-PTNGSMBKSA-N
XLogP5.71
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Darbufelone
CID 6444826
(5Z)-5-(3,5-ditert-butyl-4-hydroxybenzylidene)-2-(methylsulfanyl)-1,3-thiazol-4(5H)-one
CID 10406427
(5E)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6439421
(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 70951065
(4Z)-2-[(2-chlorophenyl)methylsulfanyl]-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-5-one
CID 1768991
(4Z)-4-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
CID 2234966
5-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-2-imino-4-thiazolidinone
CID 132231
2-[[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 19880344
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 22859119
5-[(3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene]-2-(methylthio)-4(5H)-thiazolone
CID 53858627
2-[[5-[(3,5-Ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 54395650
5-[1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-ethylidene]-2-(methylthio)-4(5H)-thiazolone
CID 57056771

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 5322384) is (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is PMMALLNKBHDDLN-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H27NO2S2/c1-8-24-18-21-15(17(23)25-18)11-12-9-13(19(2,3)4)16(22)14(10-12)20(5,6)7/h9-11,22H,8H2,1-7H3/b15-11-.
What are the key properties of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 377.58 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 5322384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).