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139226-28-1 | 4(5H)-Thiazolone, 2-amino-5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-, (5Z)-
CAS No: 139226-28-1 Catalog No: AG001AIP MDL No:MFCD00915353
Product Description
Catalog Number:
AG001AIP
Chemical Name:
4(5H)-Thiazolone, 2-amino-5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-, (5Z)-
CAS Number:
139226-28-1
Molecular Formula:
C18H24N2O2S
Molecular Weight:
332.4604
MDL Number:
MFCD00915353
IUPAC Name:
(5Z)-2-amino-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
InChI:
InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
InChI Key:
AKTXOQVMWSFEBQ-LCYFTJDESA-N
SMILES:
CC(c1cc(/C=C/2\SC(=NC2=O)N)cc(c1O)C(C)(C)C)(C)C
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
332.156g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
332.462g/mol
Monoisotopic Mass:
332.156g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Darbufelone, a novel anti-inflammatory drug, induces growth inhibition of lung cancer cells both in vitro and in vivo. | Cancer chemotherapy and pharmacology 20100701 |
| Synthesis of 4-benzyl-1,3-thiazole derivatives as potential anti-inflammatory agents: an analogue-based drug design approach. | Journal of enzyme inhibition and medicinal chemistry 20090601 |
| Slow-binding inhibition of human prostaglandin endoperoxide synthase-2 with darbufelone, an isoform-selective antiinflammatory di-tert-butyl phenol. | Biochemistry 20010626 |
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