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

C16H18N2O2S — CID 690362

IUPAC(5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-13-7-5-12(6-8-13)11-14-15(19)17-16(21-14)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11+
InChIKeyGFGAGWQZEHNDMO-SDNWHVSQSA-N
MW302.40 g/mol
LogP3.15
Rot. Bonds2

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

(5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 690362) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID690362
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-13-7-5-12(6-8-13)11-14-15(19)17-16(21-14)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11+
InChIKeyGFGAGWQZEHNDMO-SDNWHVSQSA-N
XLogP3.15
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 690362) is (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is COc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is GFGAGWQZEHNDMO-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-13-7-5-12(6-8-13)11-14-15(19)17-16(21-14)18-9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3/b14-11+.
What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 302.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 690362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).