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LS-136552,Propargyl 2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)pyrrole-1-

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摘 要:LS-136552,Propargyl 2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)pyrrole-1-acetate,2-Propynyl 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-1H-pyrrole-1-acetate,1H-Pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, 2-propynyl ester,101001-50-7,
[Synonyms]
LS-136552
Propargyl 2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)pyrrole-1-acetate
2-Propynyl 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-1H-pyrrole-1-acetate
1H-Pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, 2-propynyl ester
101001-50-7

[Structure]
LS-136552,Propargyl 2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)pyrrole-1-

[ Properties Computed from Structure]
Molecular Weight458.52888 [g/mol]
Molecular FormulaC26H22N2O4S
XLogP4.8
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count9
Exact Mass458.130028
MonoIsotopic Mass458.130028
Topological Polar Surface Area62.6
Heavy Atom Count33
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: prop-2-ynyl
2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetate
Canonical SMILES: COC1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CN3CC(=O)OCC#C)C4=CC=C(C=C4)OC
InChI: InChI=1/C26H22N2O4S/c1-4-16-32-23(29)17-28-15-5-6-22(28)26-27-24(18-7-
11-20(30-2)12-8-18)25(33-26)19-9-13-21(31-3)14-10-19/h1,5-15H,16-17H2,
2-3H3

 
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