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

C17H20N2O2S — CID 706514

IUPAC(5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCOc1ccccc1/C=C1/SC(N2CCCCC2)=NC1=O
InChIInChI=1S/C17H20N2O2S/c1-2-21-14-9-5-4-8-13(14)12-15-16(20)18-17(22-15)19-10-6-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/b15-12+
InChIKeyPWPJQEHVHBSASE-NTCAYCPXSA-N
MW316.43 g/mol
LogP3.54
Rot. Bonds3

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

(5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 706514) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID706514
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCOc1ccccc1/C=C1/SC(N2CCCCC2)=NC1=O
InChIInChI=1S/C17H20N2O2S/c1-2-21-14-9-5-4-8-13(14)12-15-16(20)18-17(22-15)19-10-6-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/b15-12+
InChIKeyPWPJQEHVHBSASE-NTCAYCPXSA-N
XLogP3.54
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.54
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-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 706514) is (5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is CCOc1ccccc1/C=C1/SC(N2CCCCC2)=NC1=O.
What is the InChIKey of (5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is PWPJQEHVHBSASE-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-2-21-14-9-5-4-8-13(14)12-15-16(20)18-17(22-15)19-10-6-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/b15-12+.
What are the key properties of (5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 316.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 706514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).