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ZINC00939465 (E)-N-[5-[(4-bromophenyl)methyl]-1,,3-thiazol-2-yl]-3-(4-

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摘 要:ZINC00939465 (E)-N-[5-[(4-bromophenyl)methyl]-1,,3-thiazol-2-yl]-3-(4-chlorophenyl)-2-cyanoprop-2-enamide,Canonical SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)C(=CC3=CC=C(C=C3)Cl)C#N)Br,Isomeric SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)/C(=C/C3=CC=C(C=C3)Cl)
[Synonyms]
ZINC00939465
[Structure]
ZINC00939465 (E)-N-[5-[(4-bromophenyl)methyl]-1,,3-thiazol-2-yl]-3-(4-

[ Properties Computed from Structure]
Molecular Weight458.75872 [g/mol]
Molecular FormulaC20H13BrClN3OS
XLogP5.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count3
Exact Mass456.965123
MonoIsotopic Mass456.965123
Topological Polar Surface Area65.8
Heavy Atom Count27
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-N-[5-[(4-bromophenyl)methyl]-1,
3-thiazol-2-yl]-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
Canonical SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)C(=CC3=CC=C(C=C3)Cl)C#N)Br
Isomeric SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)/C(=C/C3=CC=C(C=C3)Cl)/C#N)Br
InChI: InChI=1/C20H13BrClN3OS/c21-16-5-1-14(2-6-16)10-18-12-24-20(27-18)25-19
(26)15(11-23)9-13-3-7-17(22)8-4-13/h1-9,12H,10H2,(H,24,25,
26)/b15-9+/f/h25H

 
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