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

C15H17N3O2S — CID 6940786

IUPAC(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C/c3ccncc3)S2)C[C@@H](C)O1
InChIInChI=1S/C15H17N3O2S/c1-10-8-18(9-11(2)20-10)15-17-14(19)13(21-15)7-12-3-5-16-6-4-12/h3-7,10-11H,8-9H2,1-2H3/b13-7-/t10-,11-/m1/s1
InChIKeyLBTGLQQURCGEBX-RWUOYMPMSA-N
MW303.39 g/mol
LogP2.16
Rot. Bonds1

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

(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 6940786) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
PubChem CID6940786
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C/c3ccncc3)S2)C[C@@H](C)O1
InChIInChI=1S/C15H17N3O2S/c1-10-8-18(9-11(2)20-10)15-17-14(19)13(21-15)7-12-3-5-16-6-4-12/h3-7,10-11H,8-9H2,1-2H3/b13-7-/t10-,11-/m1/s1
InChIKeyLBTGLQQURCGEBX-RWUOYMPMSA-N
XLogP2.16
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
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

(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
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-[(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)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7377362
(5E)-5-(pyridin-4-ylmethylidene)-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045298
(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
(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
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7278105

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one (CID 6940786) is (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccncc3)S2)C[C@@H](C)O1.
What is the InChIKey of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is LBTGLQQURCGEBX-RWUOYMPMSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-8-18(9-11(2)20-10)15-17-14(19)13(21-15)7-12-3-5-16-6-4-12/h3-7,10-11H,8-9H2,1-2H3/b13-7-/t10-,11-/m1/s1.
What are the key properties of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 303.39 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 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-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 6940786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).