5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C20H15ClF3N3O2S — CID 138111920

IUPAC5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)SC1=Cc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H15ClF3N3O2S/c21-15-10-14(20(22,23)24)11-25-17(15)13-3-1-12(2-4-13)9-16-18(28)26-19(30-16)27-5-7-29-8-6-27/h1-4,9-11H,5-8H2
InChIKeyJFSANVLFQAQBQF-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.72
Rot. Bonds2

About 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 138111920) has the molecular formula C20H15ClF3N3O2S and a molecular weight of 453.87 g/mol. Its IUPAC name is 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID138111920
Molecular FormulaC20H15ClF3N3O2S
Molecular Weight453.87 g/mol
Exact Mass453.05
IUPAC Name5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)SC1=Cc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H15ClF3N3O2S/c21-15-10-14(20(22,23)24)11-25-17(15)13-3-1-12(2-4-13)9-16-18(28)26-19(30-16)27-5-7-29-8-6-27/h1-4,9-11H,5-8H2
InChIKeyJFSANVLFQAQBQF-UHFFFAOYSA-N
XLogP4.72
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
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

5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-(dimethylamino)-1,3-thiazol-4-one
CID 138111951
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1422423
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 717351
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
5-(furan-3-ylmethylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
CID 6614726
(5E)-2-morpholin-4-yl-5-(quinolin-3-ylmethylidene)-1,3-thiazol-4-one
CID 11976459
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1401714
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498167
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 671071
(5Z)-5-[[4-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]quinazolin-6-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 86279037
(5E)-5-(2H-chromen-3-ylmethylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
CID 700547
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 6218132

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 138111920) is 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCOCC2)SC1=Cc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is JFSANVLFQAQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2S/c21-15-10-14(20(22,23)24)11-25-17(15)13-3-1-12(2-4-13)9-16-18(28)26-19(30-16)27-5-7-29-8-6-27/h1-4,9-11H,5-8H2.
What are the key properties of 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 453.87 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 138111920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).