(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one

C18H22N2O2S — CID 930788

IUPAC(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
SMILESCCOc1ccc(/C=C2/SC(N3CCC[C@@H](C)C3)=NC2=O)cc1
InChIInChI=1S/C18H22N2O2S/c1-3-22-15-8-6-14(7-9-15)11-16-17(21)19-18(23-16)20-10-4-5-13(2)12-20/h6-9,11,13H,3-5,10,12H2,1-2H3/b16-11+/t13-/m1/s1
InChIKeyQKPWJAZGLKTRMX-KWWJGWKXSA-N
MW330.45 g/mol
LogP3.79
Rot. Bonds3

About (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one

(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one (PubChem CID 930788) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
PubChem CID930788
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
SMILESCCOc1ccc(/C=C2/SC(N3CCC[C@@H](C)C3)=NC2=O)cc1
InChIInChI=1S/C18H22N2O2S/c1-3-22-15-8-6-14(7-9-15)11-16-17(21)19-18(23-16)20-10-4-5-13(2)12-20/h6-9,11,13H,3-5,10,12H2,1-2H3/b16-11+/t13-/m1/s1
InChIKeyQKPWJAZGLKTRMX-KWWJGWKXSA-N
XLogP3.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 693883
(5Z)-5-[(4-ethylphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 888616
(5Z)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885255
(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885254
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3791120
(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045284
ethyl 1-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-3-carboxylate
CID 5293468
5-[(4-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4761824
(5E)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19614175
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one (CID 930788) is (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one is CCOc1ccc(/C=C2/SC(N3CCC[C@@H](C)C3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
The InChIKey is QKPWJAZGLKTRMX-KWWJGWKXSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-3-22-15-8-6-14(7-9-15)11-16-17(21)19-18(23-16)20-10-4-5-13(2)12-20/h6-9,11,13H,3-5,10,12H2,1-2H3/b16-11+/t13-/m1/s1.
What are the key properties of (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 330.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethoxyphenyl)methylidene]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 930788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).