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propan-2-yl,(2E,,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-piperidi

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摘 要: propan-2-yl,(2E,,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl),methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate,Canonical SMILES: CC1=C(C(N2C(=O)C(=CC3=CC=C(O3)N4CCCCC4)SC2=N1)C5=CC=C(C=C5)Cl)C(=O)OC(C),C,Isomeric
[Synonyms]

[Structure]
 propan-2-yl,(2E,,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-piperidi

[ Properties Computed from Structure]
Molecular Weight526.04692 [g/mol]
Molecular FormulaC27H28ClN3O4S
XLogP5
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass525.148905
MonoIsotopic Mass525.148905
Topological Polar Surface Area75.4
Heavy Atom Count36
Formal Charge0
Complexity966
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: propan-2-yl
(2E,
5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)
methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CC1=C(C(N2C(=O)C(=CC3=CC=C(O3)N4CCCCC4)SC2=N1)C5=CC=C(C=C5)Cl)C(=O)OC(C)
C
Isomeric SMILES: CC1=C([C@@H](N2C(=O)/C(=C\C3=CC=C(O3)N4CCCCC4)/SC2=N1)C5=CC=C(C=C5)Cl)C
(=O)OC(C)C
InChI: InChI=1/C27H28ClN3O4S/c1-16(2)34-26(33)23-17(3)29-27-31(24(23)18-7-9-19
(28)10-8-18)25(32)21(36-27)15-20-11-12-22(35-20)30-13-5-4-6-14-30/h7-12,
15-16,24H,4-6,13-14H2,1-3H3/b21-15+/t24-/m0/s1

 
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