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

C17H16N4O2S — CID 751908

IUPAC(5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)S/C1=C\c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H16N4O2S/c22-16-14(24-17(19-16)21-6-8-23-9-7-21)10-13-11-18-20-15(13)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,18,20)/b14-10-
InChIKeyIJTIWTINIOYKPX-UVTDQMKNSA-N
MW340.41 g/mol
LogP2.38
Rot. Bonds2

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

(5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 751908) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
PubChem CID751908
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)S/C1=C\c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H16N4O2S/c22-16-14(24-17(19-16)21-6-8-23-9-7-21)10-13-11-18-20-15(13)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,18,20)/b14-10-
InChIKeyIJTIWTINIOYKPX-UVTDQMKNSA-N
XLogP2.38
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one (CID 751908) is (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCOCC2)S/C1=C\c1cn[nH]c1-c1ccccc1.
What is the InChIKey of (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is IJTIWTINIOYKPX-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-16-14(24-17(19-16)21-6-8-23-9-7-21)10-13-11-18-20-15(13)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,18,20)/b14-10-.
What are the key properties of (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 340.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-morpholin-4-yl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 751908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).