(5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C17H20N2OS — CID 691838

IUPAC(5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1
InChIInChI=1S/C17H20N2OS/c1-2-13-6-8-14(9-7-13)12-15-16(20)18-17(21-15)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12+
InChIKeyOORVNPYPFYHUFR-NTCAYCPXSA-N
MW300.43 g/mol
LogP3.71
Rot. Bonds2

About (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

(5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 691838) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID691838
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1
InChIInChI=1S/C17H20N2OS/c1-2-13-6-8-14(9-7-13)12-15-16(20)18-17(21-15)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12+
InChIKeyOORVNPYPFYHUFR-NTCAYCPXSA-N
XLogP3.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.71
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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Related Compounds

5-(4-Methyl-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 691921
(E)-5-(4-(tert-butyl)benzylidene)-2-(pyrrolidin-1-yl)thiazol-4(5H)-one
CID 695469
5-benzylidene-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 692025
Monosubstituted aryl-Me ATX inhibitor 10
CID 72836854
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 50910523
(5Z)-5-[(E)-3-phenylprop-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 694255
5-(4-ethylbenzylidene)-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 701606
(5Z)-5-(2-fluorobenzylidene)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4(5H)-one
CID 24761375
(5Z)-2-(morpholin-4-yl)-5-[4-(propan-2-yl)benzylidene]-1,3-thiazol-4(5H)-one
CID 687188
5-(2-Fluoro-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 842906
Disubstituted aryl-Me ATX inhibitor 1
CID 72836855
Monosubstituted aryl-Me ATX inhibitor 7
CID 72836853

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 691838) is (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is CCc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is OORVNPYPFYHUFR-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-13-6-8-14(9-7-13)12-15-16(20)18-17(21-15)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12+.
What are the key properties of (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 300.43 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 691838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).