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

C18H15NOS2 — CID 750582

IUPAC2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCSc1ccc(C=C2SC(c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C18H15NOS2/c1-12-3-7-14(8-4-12)18-19-17(20)16(22-18)11-13-5-9-15(21-2)10-6-13/h3-11H,1-2H3
InChIKeySSRWHBSOZILWBE-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.78
Rot. Bonds3

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

2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 750582) has the molecular formula C18H15NOS2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID750582
Molecular FormulaC18H15NOS2
Molecular Weight325.46 g/mol
Exact Mass325.06
IUPAC Name2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCSc1ccc(C=C2SC(c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C18H15NOS2/c1-12-3-7-14(8-4-12)18-19-17(20)16(22-18)11-13-5-9-15(21-2)10-6-13/h3-11H,1-2H3
InChIKeySSRWHBSOZILWBE-UHFFFAOYSA-N
XLogP4.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
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 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one (CID 750582) is 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one is CSc1ccc(C=C2SC(c3ccc(C)cc3)=NC2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is SSRWHBSOZILWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS2/c1-12-3-7-14(8-4-12)18-19-17(20)16(22-18)11-13-5-9-15(21-2)10-6-13/h3-11H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one?
2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 325.46 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 750582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).