(5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one

C18H15NO2S — CID 6259127

IUPAC(5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C\c3cccc(C)c3O)S2)cc1
InChIInChI=1S/C18H15NO2S/c1-11-6-8-13(9-7-11)18-19-17(21)15(22-18)10-14-5-3-4-12(2)16(14)20/h3-10,20H,1-2H3/b15-10+
InChIKeyKEZFOXLGYKTRNK-XNTDXEJSSA-N
MW309.39 g/mol
LogP4.07
Rot. Bonds2

About (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one

(5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 6259127) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID6259127
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name(5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C\c3cccc(C)c3O)S2)cc1
InChIInChI=1S/C18H15NO2S/c1-11-6-8-13(9-7-11)18-19-17(21)15(22-18)10-14-5-3-4-12(2)16(14)20/h3-10,20H,1-2H3/b15-10+
InChIKeyKEZFOXLGYKTRNK-XNTDXEJSSA-N
XLogP4.07
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 6259127) is (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C\c3cccc(C)c3O)S2)cc1.
What is the InChIKey of (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is KEZFOXLGYKTRNK-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-11-6-8-13(9-7-11)18-19-17(21)15(22-18)10-14-5-3-4-12(2)16(14)20/h3-10,20H,1-2H3/b15-10+.
What are the key properties of (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 309.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 6259127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).