(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C17H20N2O3S — CID 917009

IUPAC(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)ccc1O
InChIInChI=1S/C17H20N2O3S/c1-2-22-14-10-12(6-7-13(14)20)11-15-16(21)18-17(23-15)19-8-4-3-5-9-19/h6-7,10-11,20H,2-5,8-9H2,1H3/b15-11-
InChIKeyVZZSBMNUHURHQR-PTNGSMBKSA-N
MW332.43 g/mol
LogP3.25
Rot. Bonds3

About (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 917009) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID917009
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)ccc1O
InChIInChI=1S/C17H20N2O3S/c1-2-22-14-10-12(6-7-13(14)20)11-15-16(21)18-17(23-15)19-8-4-3-5-9-19/h6-7,10-11,20H,2-5,8-9H2,1H3/b15-11-
InChIKeyVZZSBMNUHURHQR-PTNGSMBKSA-N
XLogP3.25
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
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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Related Compounds

(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 671071
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4919664
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 5294434
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7348823
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 69011437
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325
(5Z)-2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 873483
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230289

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 917009) is (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is CCOc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)ccc1O.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is VZZSBMNUHURHQR-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-22-14-10-12(6-7-13(14)20)11-15-16(21)18-17(23-15)19-8-4-3-5-9-19/h6-7,10-11,20H,2-5,8-9H2,1H3/b15-11-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 332.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 917009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).