2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one

C18H17F3N2O2S — CID 73159092

IUPAC2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one
SMILESCC(=CC=C1SC(N2CCOCC2)=NC1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O2S/c1-12(13-3-5-14(6-4-13)18(19,20)21)2-7-15-16(24)22-17(26-15)23-8-10-25-11-9-23/h2-7H,8-11H2,1H3
InChIKeyCJYJBMBQZAMUND-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.95
Rot. Bonds2

About 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one

2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one (PubChem CID 73159092) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one
PubChem CID73159092
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one
SMILESCC(=CC=C1SC(N2CCOCC2)=NC1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O2S/c1-12(13-3-5-14(6-4-13)18(19,20)21)2-7-15-16(24)22-17(26-15)23-8-10-25-11-9-23/h2-7H,8-11H2,1H3
InChIKeyCJYJBMBQZAMUND-UHFFFAOYSA-N
XLogP3.95
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-2-morpholin-4-yl-5-[(Z)-3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one
CID 11976399
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 138111920
5-(furan-3-ylmethylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
CID 6614726
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1401714
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 87866123
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 717351
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 985001
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 5214441
2-morpholin-4-yl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 3126408
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 2904773
2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazin-1-yl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 69014207

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one (CID 73159092) is 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one is CC(=CC=C1SC(N2CCOCC2)=NC1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one?
The InChIKey is CJYJBMBQZAMUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-12(13-3-5-14(6-4-13)18(19,20)21)2-7-15-16(24)22-17(26-15)23-8-10-25-11-9-23/h2-7H,8-11H2,1H3.
What are the key properties of 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one?
2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one has a molecular weight of 382.41 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-[3-[4-(trifluoromethyl)phenyl]but-2-enylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 73159092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).