(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C13H16N4O2S — CID 19589380

IUPAC(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCc1nn(C)cc1/C=C1/SC(N2CCOCC2)=NC1=O
InChIInChI=1S/C13H16N4O2S/c1-9-10(8-16(2)15-9)7-11-12(18)14-13(20-11)17-3-5-19-6-4-17/h7-8H,3-6H2,1-2H3/b11-7+
InChIKeySTZYHHOWKMDFSY-YRNVUSSQSA-N
MW292.36 g/mol
LogP1.03
Rot. Bonds1

About (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 19589380) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID19589380
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCc1nn(C)cc1/C=C1/SC(N2CCOCC2)=NC1=O
InChIInChI=1S/C13H16N4O2S/c1-9-10(8-16(2)15-9)7-11-12(18)14-13(20-11)17-3-5-19-6-4-17/h7-8H,3-6H2,1-2H3/b11-7+
InChIKeySTZYHHOWKMDFSY-YRNVUSSQSA-N
XLogP1.03
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 19589380) is (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is Cc1nn(C)cc1/C=C1/SC(N2CCOCC2)=NC1=O.
What is the InChIKey of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is STZYHHOWKMDFSY-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-10(8-16(2)15-9)7-11-12(18)14-13(20-11)17-3-5-19-6-4-17/h7-8H,3-6H2,1-2H3/b11-7+.
What are the key properties of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 292.36 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 19589380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).