(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one

C17H20N2O2S — CID 6562508

IUPAC(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1
InChIInChI=1S/C17H20N2O2S/c1-11-4-6-14(7-5-11)8-15-16(20)18-17(22-15)19-9-12(2)21-13(3)10-19/h4-8,12-13H,9-10H2,1-3H3/b15-8-/t12-,13+
InChIKeyNWXXQLZGOPJPFQ-MBUXQOJLSA-N
MW316.43 g/mol
LogP3.07
Rot. Bonds1

About (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 6562508) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID6562508
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1
InChIInChI=1S/C17H20N2O2S/c1-11-4-6-14(7-5-11)8-15-16(20)18-17(22-15)19-9-12(2)21-13(3)10-19/h4-8,12-13H,9-10H2,1-3H3/b15-8-/t12-,13+
InChIKeyNWXXQLZGOPJPFQ-MBUXQOJLSA-N
XLogP3.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.07
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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Related Compounds

(5E)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6545800
5-[(4-chlorophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 2936874
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 6940786
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7377362
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 51902396
(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 51372327
2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4224801
(5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 27866466
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 92860171
5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 611437
(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6079057
5-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (CID 6562508) is (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is Cc1ccc(/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1.
What is the InChIKey of (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is NWXXQLZGOPJPFQ-MBUXQOJLSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-4-6-14(7-5-11)8-15-16(20)18-17(22-15)19-9-12(2)21-13(3)10-19/h4-8,12-13H,9-10H2,1-3H3/b15-8-/t12-,13+.
What are the key properties of (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 316.43 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 6562508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).