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

C18H22N2O3S — CID 2236231

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)cc1OC
InChIInChI=1S/C18H22N2O3S/c1-12-6-8-20(9-7-12)18-19-17(21)16(24-18)11-13-4-5-14(22-2)15(10-13)23-3/h4-5,10-12H,6-9H2,1-3H3/b16-11+
InChIKeyLXQBKQJXRIRGBZ-LFIBNONCSA-N
MW346.45 g/mol
LogP3.41
Rot. Bonds3

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

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 2236231) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
PubChem CID2236231
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)cc1OC
InChIInChI=1S/C18H22N2O3S/c1-12-6-8-20(9-7-12)18-19-17(21)16(24-18)11-13-4-5-14(22-2)15(10-13)23-3/h4-5,10-12H,6-9H2,1-3H3/b16-11+
InChIKeyLXQBKQJXRIRGBZ-LFIBNONCSA-N
XLogP3.41
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 2236231) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is COc1ccc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The InChIKey is LXQBKQJXRIRGBZ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-6-8-20(9-7-12)18-19-17(21)16(24-18)11-13-4-5-14(22-2)15(10-13)23-3/h4-5,10-12H,6-9H2,1-3H3/b16-11+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 346.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 2236231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).