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

C21H28N2O3S — CID 135480085

IUPAC(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one
SMILESC=CCO/N=C1\NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C21H28N2O3S/c1-8-9-26-23-19-22-18(25)16(27-19)12-13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h8,10-12,24H,1,9H2,2-7H3,(H,22,23,25)/b16-12-
InChIKeyVOOYURWLZHBICA-VBKFSLOCSA-N
MW388.53 g/mol
LogP4.66
Rot. Bonds4

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

(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one (PubChem CID 135480085) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one
PubChem CID135480085
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one
SMILESC=CCO/N=C1\NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIInChI=1S/C21H28N2O3S/c1-8-9-26-23-19-22-18(25)16(27-19)12-13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h8,10-12,24H,1,9H2,2-7H3,(H,22,23,25)/b16-12-
InChIKeyVOOYURWLZHBICA-VBKFSLOCSA-N
XLogP4.66
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enoxyimino-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one (CID 135480085) is (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one is C=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-prop-2-enoxyimino-1,3-thiazolidin-4-one?
The InChIKey is VOOYURWLZHBICA-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-8-9-26-23-19-22-18(25)16(27-19)12-13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h8,10-12,24H,1,9H2,2-7H3,(H,22,23,25)/b16-12-.
What are the key properties of (2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one has a molecular weight of 388.53 g/mol, XLogP of 4.66, 4 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-prop-2-enoxyimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135480085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).