(5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C25H24N4O3S — CID 1033194

IUPAC(5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1C
InChIInChI=1S/C25H24N4O3S/c1-17-14-18(8-9-21(17)31-2)23-19(16-29(27-23)20-6-4-3-5-7-20)15-22-24(30)26-25(33-22)28-10-12-32-13-11-28/h3-9,14-16H,10-13H2,1-2H3/b22-15-
InChIKeyMRHIRDGTGIVFTR-JCMHNJIXSA-N
MW460.56 g/mol
LogP4.16
Rot. Bonds4

About (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

(5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 1033194) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID1033194
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name(5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1C
InChIInChI=1S/C25H24N4O3S/c1-17-14-18(8-9-21(17)31-2)23-19(16-29(27-23)20-6-4-3-5-7-20)15-22-24(30)26-25(33-22)28-10-12-32-13-11-28/h3-9,14-16H,10-13H2,1-2H3/b22-15-
InChIKeyMRHIRDGTGIVFTR-JCMHNJIXSA-N
XLogP4.16
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 1033194) is (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1C.
What is the InChIKey of (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is MRHIRDGTGIVFTR-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-17-14-18(8-9-21(17)31-2)23-19(16-29(27-23)20-6-4-3-5-7-20)15-22-24(30)26-25(33-22)28-10-12-32-13-11-28/h3-9,14-16H,10-13H2,1-2H3/b22-15-.
What are the key properties of (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
(5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 460.56 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 1033194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).