4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one

C13H11N3O2S — CID 135938780

IUPAC4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one
SMILESCC(=O)C(/N=N/c1nccs1)=C(O)c1ccccc1
InChIInChI=1S/C13H11N3O2S/c1-9(17)11(15-16-13-14-7-8-19-13)12(18)10-5-3-2-4-6-10/h2-8,18H,1H3/b12-11?,16-15+
InChIKeyWFDZFZPVSWJUTO-DUISWRSGSA-N
MW273.32 g/mol
LogP3.74
Rot. Bonds4

About 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one

4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one (PubChem CID 135938780) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one
PubChem CID135938780
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one
SMILESCC(=O)C(/N=N/c1nccs1)=C(O)c1ccccc1
InChIInChI=1S/C13H11N3O2S/c1-9(17)11(15-16-13-14-7-8-19-13)12(18)10-5-3-2-4-6-10/h2-8,18H,1H3/b12-11?,16-15+
InChIKeyWFDZFZPVSWJUTO-DUISWRSGSA-N
XLogP3.74
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one?
The IUPAC name of 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one (CID 135938780) is 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one.
What is the SMILES notation for 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one?
The canonical SMILES for 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one is CC(=O)C(/N=N/c1nccs1)=C(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one?
The InChIKey is WFDZFZPVSWJUTO-DUISWRSGSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-9(17)11(15-16-13-14-7-8-19-13)12(18)10-5-3-2-4-6-10/h2-8,18H,1H3/b12-11?,16-15+.
What are the key properties of 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one?
4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one has a molecular weight of 273.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-phenyl-3-(1,3-thiazol-2-yldiazenyl)but-3-en-2-one is sourced from PubChem (CID 135938780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).