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

C17H20N2O3S — CID 691843

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1OC
InChIInChI=1S/C17H20N2O3S/c1-21-13-7-6-12(10-14(13)22-2)11-15-16(20)18-17(23-15)19-8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3/b15-11+
InChIKeyLLWTVMUXDKOSCA-RVDMUPIBSA-N
MW332.43 g/mol
LogP3.16
Rot. Bonds3

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

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 691843) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID691843
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1OC
InChIInChI=1S/C17H20N2O3S/c1-21-13-7-6-12(10-14(13)22-2)11-15-16(20)18-17(23-15)19-8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3/b15-11+
InChIKeyLLWTVMUXDKOSCA-RVDMUPIBSA-N
XLogP3.16
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.16
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-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 691843) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is COc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is LLWTVMUXDKOSCA-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-21-13-7-6-12(10-14(13)22-2)11-15-16(20)18-17(23-15)19-8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3/b15-11+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 332.43 g/mol, XLogP of 3.16, 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-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 691843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).