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N-[5-[(4-bromophenyl)methyl]-1,,3-thiazol-2-yl]-3-[5-(4-chlorophenyl)

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摘 要: N-[5-[(4-bromophenyl)methyl]-1,,3-thiazol-2-yl]-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide,Canonical SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)Cl)C#N)Br,InChI: InChI=1/C24H15BrClN3O2S/c25-18-5-1-15(2-6-18)11-21-14
[Synonyms]

[Structure]
 N-[5-[(4-bromophenyl)methyl]-1,,3-thiazol-2-yl]-3-[5-(4-chlorophenyl)

[ Properties Computed from Structure]
Molecular Weight524.8168 [g/mol]
Molecular FormulaC24H15BrClN3O2S
XLogP5.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count3
Exact Mass522.975688
MonoIsotopic Mass522.975688
Topological Polar Surface Area78.9
Heavy Atom Count32
Formal Charge0
Complexity728
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[5-[(4-bromophenyl)methyl]-1,
3-thiazol-2-yl]-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
Canonical SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)Cl)C#N)Br
InChI: InChI=1/C24H15BrClN3O2S/c25-18-5-1-15(2-6-18)11-21-14-28-24(32-21)29-23
(30)17(13-27)12-20-9-10-22(31-20)16-3-7-19(26)8-4-16/h1-10,12,14H,11H2,
(H,28,29,30)/f/h29H

 
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