(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one

C19H26NO2S+ — CID 50943264

IUPAC(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
SMILESC[N+]1=CS/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C19H25NO2S/c1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15/h8-11H,1-7H3/p+1
InChIKeyYFNYEHBVJXPPLW-UHFFFAOYSA-O
MW332.49 g/mol
LogP4.27
Rot. Bonds1

About (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one

(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one (PubChem CID 50943264) has the molecular formula C19H26NO2S+ and a molecular weight of 332.49 g/mol. Its IUPAC name is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
PubChem CID50943264
Molecular FormulaC19H26NO2S+
Molecular Weight332.49 g/mol
Exact Mass332.17
IUPAC Name(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one
SMILESC[N+]1=CS/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C19H25NO2S/c1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15/h8-11H,1-7H3/p+1
InChIKeyYFNYEHBVJXPPLW-UHFFFAOYSA-O
XLogP4.27
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 75587600
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,3-thiazol-4-one
CID 142109495
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione
CID 87846165
(2Z,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 172986927
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 135984028
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]oxolan-2-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 162128976
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one;(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carbaldehyde;(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 160817191
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18936371
2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
CID 54120060
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936428
(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936398
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
CID 19610341

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one?
The IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one (CID 50943264) is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one.
What is the SMILES notation for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one?
The canonical SMILES for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one is C[N+]1=CS/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one?
The InChIKey is YFNYEHBVJXPPLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25NO2S/c1-18(2,3)13-8-12(9-14(16(13)21)19(4,5)6)10-15-17(22)20(7)11-23-15/h8-11H,1-7H3/p+1.
What are the key properties of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one?
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one has a molecular weight of 332.49 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazol-3-ium-4-one is sourced from PubChem (CID 50943264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).