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

C19H20N4O2S — CID 7066302

IUPAC(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)C[C@@H](C)O1
InChIInChI=1S/C19H20N4O2S/c1-12-10-23(11-13(2)25-12)19-21-18(24)16(26-19)8-15-9-20-22-17(15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)/b16-8-/t12-,13-/m1/s1
InChIKeyCUBAANKEPOUECM-DKMDKWEQSA-N
MW368.46 g/mol
LogP3.16
Rot. Bonds2

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

(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 7066302) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
PubChem CID7066302
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
SMILESC[C@@H]1CN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)C[C@@H](C)O1
InChIInChI=1S/C19H20N4O2S/c1-12-10-23(11-13(2)25-12)19-21-18(24)16(26-19)8-15-9-20-22-17(15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)/b16-8-/t12-,13-/m1/s1
InChIKeyCUBAANKEPOUECM-DKMDKWEQSA-N
XLogP3.16
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.16
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

2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
CID 1402609
(5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
CID 751908
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 7278105
(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 34307578
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 34307551
(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
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 46499596
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 6940786
(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6079057
5-[(4-chlorophenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 2936874
2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 5100358

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one (CID 7066302) is (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)C[C@@H](C)O1.
What is the InChIKey of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is CUBAANKEPOUECM-DKMDKWEQSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12-10-23(11-13(2)25-12)19-21-18(24)16(26-19)8-15-9-20-22-17(15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)/b16-8-/t12-,13-/m1/s1.
What are the key properties of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 368.46 g/mol, XLogP of 3.16, 2 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-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 7066302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).