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

C19H26N2O3S — CID 135444631

IUPAC(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one
SMILESCO/N=C1\NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C19H26N2O3S/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21-24-7/h8-10,22H,1-7H3,(H,20,21,23)/b14-10-
InChIKeyZJFXWSPUWDWLPL-UVTDQMKNSA-N
MW362.50 g/mol
LogP4.11
Rot. Bonds2

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

(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one (PubChem CID 135444631) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one
PubChem CID135444631
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one
SMILESCO/N=C1\NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C19H26N2O3S/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21-24-7/h8-10,22H,1-7H3,(H,20,21,23)/b14-10-
InChIKeyZJFXWSPUWDWLPL-UVTDQMKNSA-N
XLogP4.11
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.11
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-methoxyimino-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one (CID 135444631) is (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one is CO/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-methoxyimino-1,3-thiazolidin-4-one?
The InChIKey is ZJFXWSPUWDWLPL-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21-24-7/h8-10,22H,1-7H3,(H,20,21,23)/b14-10-.
What are the key properties of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one has a molecular weight of 362.50 g/mol, XLogP of 4.11, 2 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-methoxyimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135444631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).