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54118-05-7 | 3H-PYRAZOL-3-ONE, 4-[3-[(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)METHYL]-2-CYCLOHEXEN-1-YLIDENE]-2,4-DIHYDRO-5-METHYL-2-PHENYL-
CAS No: 54118-05-7 Catalog No: AG00DXN6 MDL No:
Product Description
Catalog Number:
AG00DXN6
Chemical Name:
3H-PYRAZOL-3-ONE, 4-[3-[(3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE)METHYL]-2-CYCLOHEXEN-1-YLIDENE]-2,4-DIHYDRO-5-METHYL-2-PHENYL-
CAS Number:
54118-05-7
IUPAC Name:
(4Z)-4-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
InChI:
InChI=1S/C26H25N3OS/c1-3-28-22-14-7-8-15-23(22)31-24(28)17-19-10-9-11-20(16-19)25-18(2)27-29(26(25)30)21-12-5-4-6-13-21/h4-8,12-17H,3,9-11H2,1-2H3/b24-17-,25-20-
InChI Key:
SMZRSLLUDOBAJR-SLPUAWSHSA-N
Properties
Complexity:
849
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
427.172g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
427.566g/mol
Monoisotopic Mass:
427.172g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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