[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide

C19H23N3O3 — CID 135429285

IUPAC[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide
SMILESCC(C)(C)c1cc(/C=C2\O/C(=N/C#N)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H23N3O3/c1-18(2,3)12-7-11(8-13(15(12)23)19(4,5)6)9-14-16(24)22-17(25-14)21-10-20/h7-9,23H,1-6H3,(H,21,22,24)/b14-9-
InChIKeyABKYKICYRVEBLP-ZROIWOOFSA-N
MW341.41 g/mol
LogP3.31
Rot. Bonds1

About [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide

[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide (PubChem CID 135429285) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide
PubChem CID135429285
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide
SMILESCC(C)(C)c1cc(/C=C2\O/C(=N/C#N)NC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H23N3O3/c1-18(2,3)12-7-11(8-13(15(12)23)19(4,5)6)9-14-16(24)22-17(25-14)21-10-20/h7-9,23H,1-6H3,(H,21,22,24)/b14-9-
InChIKeyABKYKICYRVEBLP-ZROIWOOFSA-N
XLogP3.31
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide?
The IUPAC name of [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide (CID 135429285) is [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide?
The canonical SMILES for [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide is CC(C)(C)c1cc(/C=C2\O/C(=N/C#N)NC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide?
The InChIKey is ABKYKICYRVEBLP-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-18(2,3)12-7-11(8-13(15(12)23)19(4,5)6)9-14-16(24)22-17(25-14)21-10-20/h7-9,23H,1-6H3,(H,21,22,24)/b14-9-.
What are the key properties of [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide?
[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide has a molecular weight of 341.41 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 135429285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).