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

C20H28N2O3S — CID 135512019

IUPAC(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one
SMILESCCO/N=C1\NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C20H28N2O3S/c1-8-25-22-18-21-17(24)15(26-18)11-12-9-13(19(2,3)4)16(23)14(10-12)20(5,6)7/h9-11,23H,8H2,1-7H3,(H,21,22,24)/b15-11-
InChIKeyIXDUROHDYNKQNR-PTNGSMBKSA-N
MW376.52 g/mol
LogP4.50
Rot. Bonds3

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

(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one (PubChem CID 135512019) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one
PubChem CID135512019
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one
SMILESCCO/N=C1\NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C20H28N2O3S/c1-8-25-22-18-21-17(24)15(26-18)11-12-9-13(19(2,3)4)16(23)14(10-12)20(5,6)7/h9-11,23H,8H2,1-7H3,(H,21,22,24)/b15-11-
InChIKeyIXDUROHDYNKQNR-PTNGSMBKSA-N
XLogP4.50
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one (CID 135512019) is (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one is CCO/N=C1\NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.
What is the InChIKey of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one?
The InChIKey is IXDUROHDYNKQNR-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-8-25-22-18-21-17(24)15(26-18)11-12-9-13(19(2,3)4)16(23)14(10-12)20(5,6)7/h9-11,23H,8H2,1-7H3,(H,21,22,24)/b15-11-.
What are the key properties of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one has a molecular weight of 376.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135512019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).