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

C17H20N2O3S — CID 2235987

IUPAC(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)ccc1O
InChIInChI=1S/C17H20N2O3S/c1-11-5-7-19(8-6-11)17-18-16(21)15(23-17)10-12-3-4-13(20)14(9-12)22-2/h3-4,9-11,20H,5-8H2,1-2H3/b15-10-
InChIKeyMYJYNGIQDJFHMW-GDNBJRDFSA-N
MW332.43 g/mol
LogP3.10
Rot. Bonds2

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

(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 2235987) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
PubChem CID2235987
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)ccc1O
InChIInChI=1S/C17H20N2O3S/c1-11-5-7-19(8-6-11)17-18-16(21)15(23-17)10-12-3-4-13(20)14(9-12)22-2/h3-4,9-11,20H,5-8H2,1-2H3/b15-10-
InChIKeyMYJYNGIQDJFHMW-GDNBJRDFSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 2235987) is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)ccc1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The InChIKey is MYJYNGIQDJFHMW-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-5-7-19(8-6-11)17-18-16(21)15(23-17)10-12-3-4-13(20)14(9-12)22-2/h3-4,9-11,20H,5-8H2,1-2H3/b15-10-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(4-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 (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 2235987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).