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

C17H20N2O3S — CID 3350451

IUPAC5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cccc(C=C2SC(N3CCC(C)CC3)=NC2=O)c1O
InChIInChI=1S/C17H20N2O3S/c1-11-6-8-19(9-7-11)17-18-16(21)14(23-17)10-12-4-3-5-13(22-2)15(12)20/h3-5,10-11,20H,6-9H2,1-2H3
InChIKeyKBLABEATSBZOSK-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.10
Rot. Bonds2

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

5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 3350451) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
PubChem CID3350451
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cccc(C=C2SC(N3CCC(C)CC3)=NC2=O)c1O
InChIInChI=1S/C17H20N2O3S/c1-11-6-8-19(9-7-11)17-18-16(21)14(23-17)10-12-4-3-5-13(22-2)15(12)20/h3-5,10-11,20H,6-9H2,1-2H3
InChIKeyKBLABEATSBZOSK-UHFFFAOYSA-N
XLogP3.10
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.10
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

(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7367771
5-[(2-fluorophenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087189
5-[(2,3-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087187
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171
2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4679725
(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 70951027
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 46499596
5-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422
2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
CID 1402609
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 3509279
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 3350451) is 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is COc1cccc(C=C2SC(N3CCC(C)CC3)=NC2=O)c1O.
What is the InChIKey of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The InChIKey is KBLABEATSBZOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-6-8-19(9-7-11)17-18-16(21)14(23-17)10-12-4-3-5-13(22-2)15(12)20/h3-5,10-11,20H,6-9H2,1-2H3.
What are the key properties of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 332.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 3350451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).