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

C16H18N2O3S — CID 92860171

IUPAC(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)C[C@@H](C)O1
InChIInChI=1S/C16H18N2O3S/c1-10-8-18(9-11(2)21-10)16-17-15(20)14(22-16)7-12-4-3-5-13(19)6-12/h3-7,10-11,19H,8-9H2,1-2H3/b14-7-/t10-,11-/m1/s1
InChIKeyVQLRERHSCJTSMR-QOWMEECXSA-N
MW318.40 g/mol
LogP2.47
Rot. Bonds1

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

(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 92860171) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID92860171
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)C[C@@H](C)O1
InChIInChI=1S/C16H18N2O3S/c1-10-8-18(9-11(2)21-10)16-17-15(20)14(22-16)7-12-4-3-5-13(19)6-12/h3-7,10-11,19H,8-9H2,1-2H3/b14-7-/t10-,11-/m1/s1
InChIKeyVQLRERHSCJTSMR-QOWMEECXSA-N
XLogP2.47
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.47
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

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-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6534763
2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 5100358
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7373192
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6562508
(5E)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 6545800
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7348823
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7278105
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 6940786
(5Z)-2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 873483
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 (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 92860171) is (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)C[C@@H](C)O1.
What is the InChIKey of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is VQLRERHSCJTSMR-QOWMEECXSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10-8-18(9-11(2)21-10)16-17-15(20)14(22-16)7-12-4-3-5-13(19)6-12/h3-7,10-11,19H,8-9H2,1-2H3/b14-7-/t10-,11-/m1/s1.
What are the key properties of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 318.40 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 92860171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).