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

C17H20N2O4S — CID 7367771

IUPAC(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c1O
InChIInChI=1S/C17H20N2O4S/c1-10-8-19(9-11(2)23-10)17-18-16(21)14(24-17)7-12-5-4-6-13(22-3)15(12)20/h4-7,10-11,20H,8-9H2,1-3H3/b14-7+/t10-,11-/m0/s1
InChIKeyIYDVHYBSQWPNII-UDDXXMGHSA-N
MW348.42 g/mol
LogP2.48
Rot. Bonds2

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

(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 7367771) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID7367771
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c1O
InChIInChI=1S/C17H20N2O4S/c1-10-8-19(9-11(2)23-10)17-18-16(21)14(24-17)7-12-5-4-6-13(22-3)15(12)20/h4-7,10-11,20H,8-9H2,1-3H3/b14-7+/t10-,11-/m0/s1
InChIKeyIYDVHYBSQWPNII-UDDXXMGHSA-N
XLogP2.48
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.48
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-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 46499596
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3350451
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7278105
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7348815
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 92860171
5-[(2,3-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087187
(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
5-[(3-bromophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 611437
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 6940786
5-[(4-chlorophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 2936874
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 7367771) is (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cccc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)c1O.
What is the InChIKey of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is IYDVHYBSQWPNII-UDDXXMGHSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-8-19(9-11(2)23-10)17-18-16(21)14(24-17)7-12-5-4-6-13(22-3)15(12)20/h4-7,10-11,20H,8-9H2,1-3H3/b14-7+/t10-,11-/m0/s1.
What are the key properties of (5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 348.42 g/mol, XLogP of 2.48, 2 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-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7367771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).