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

C19H15NO2S — CID 118719671

IUPAC(5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C19H15NO2S/c1-12-3-7-16(8-4-12)19-20-18(22)17(23-19)11-14-5-9-15(10-6-14)13(2)21/h3-11H,1-2H3/b17-11-
InChIKeyBKMOEJZMDGLWQN-BOPFTXTBSA-N
MW321.40 g/mol
LogP4.26
Rot. Bonds3

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

(5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 118719671) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID118719671
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name(5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C19H15NO2S/c1-12-3-7-16(8-4-12)19-20-18(22)17(23-19)11-14-5-9-15(10-6-14)13(2)21/h3-11H,1-2H3/b17-11-
InChIKeyBKMOEJZMDGLWQN-BOPFTXTBSA-N
XLogP4.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.26
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 (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 118719671) is (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is CC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is BKMOEJZMDGLWQN-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-12-3-7-16(8-4-12)19-20-18(22)17(23-19)11-14-5-9-15(10-6-14)13(2)21/h3-11H,1-2H3/b17-11-.
What are the key properties of (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 321.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-acetylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 118719671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).