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ZINC00932787 N-[4-(4-chlorophenyl)-1,,3-thiazol-2-yl]-2-fluoro-N-[[(2S

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摘 要:ZINC00932787 N-[4-(4-chlorophenyl)-1,,3-thiazol-2-yl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide,Canonical SMILES: C1CC(OC1)CN(C2=NC(=CS2)C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4F,Isomeric SMILES: C1C[C@H](OC1)CN(C2=NC(=CS2)C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=
[Synonyms]
ZINC00932787
[Structure]
ZINC00932787 N-[4-(4-chlorophenyl)-1,,3-thiazol-2-yl]-2-fluoro-N-[[(2S

[ Properties Computed from Structure]
Molecular Weight416.896223 [g/mol]
Molecular FormulaC21H18ClFN2O2S
XLogP5.1
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count5
Exact Mass416.076154
MonoIsotopic Mass416.076154
Topological Polar Surface Area42.4
Heavy Atom Count28
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-(4-chlorophenyl)-1,
3-thiazol-2-yl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
Canonical SMILES: C1CC(OC1)CN(C2=NC(=CS2)C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4F
Isomeric SMILES: C1C[C@H](OC1)CN(C2=NC(=CS2)C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4F
InChI: InChI=1/C21H18ClFN2O2S/c22-15-9-7-14(8-10-15)19-13-28-21(24-19)25(12-16-
4-3-11-27-16)20(26)17-5-1-2-6-18(17)23/h1-2,5-10,13,16H,3-4,
11-12H2/t16-/m0/s1

 
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