(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C18H22N2O4S — CID 7348823

IUPAC(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1O
InChIInChI=1S/C18H22N2O4S/c1-4-23-15-7-13(5-6-14(15)21)8-16-17(22)19-18(25-16)20-9-11(2)24-12(3)10-20/h5-8,11-12,21H,4,9-10H2,1-3H3/b16-8+/t11-,12-/m0/s1
InChIKeyWAZRDVHQZAAHNT-HELSFGJNSA-N
MW362.45 g/mol
LogP2.87
Rot. Bonds3

About (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 7348823) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID7348823
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1O
InChIInChI=1S/C18H22N2O4S/c1-4-23-15-7-13(5-6-14(15)21)8-16-17(22)19-18(25-16)20-9-11(2)24-12(3)10-20/h5-8,11-12,21H,4,9-10H2,1-3H3/b16-8+/t11-,12-/m0/s1
InChIKeyWAZRDVHQZAAHNT-HELSFGJNSA-N
XLogP2.87
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 917009
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 92860171
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7349054
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7349052
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 2131331
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 7377500
(5E)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6545800
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6562508
(5E)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 27866466
2-(2,6-dimethylmorpholin-4-yl)-5-[(4-pentoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4224801
5-[(4-chlorophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 2936874

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 7348823) is (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is CCOc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1O.
What is the InChIKey of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is WAZRDVHQZAAHNT-HELSFGJNSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-23-15-7-13(5-6-14(15)21)8-16-17(22)19-18(25-16)20-9-11(2)24-12(3)10-20/h5-8,11-12,21H,4,9-10H2,1-3H3/b16-8+/t11-,12-/m0/s1.
What are the key properties of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 362.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7348823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).