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ZINC00935559 (5R)-2-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,6-di

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摘 要:ZINC00935559 (5R)-2-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1,2,,4]triazolo[5,1-b][1,3]thiazin-7-one,Canonical SMILES: CC1=CC=CC(=C1)C2=NN3C(=O)CC(SC3=N2)C4=CC(=C(C(=C4)OC)OC)OC,Isomeric SMILES: CC1=CC=CC(=C1)C2=NN3C(=O)C[C@@H](SC3=N
[Synonyms]
ZINC00935559
[Structure]
ZINC00935559 (5R)-2-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,6-di

[ Properties Computed from Structure]
Molecular Weight411.47414 [g/mol]
Molecular FormulaC21H21N3O4S
XLogP3.1
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass411.125277
MonoIsotopic Mass411.125277
Topological Polar Surface Area75.5
Heavy Atom Count29
Formal Charge0
Complexity568
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: (5R)-2-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1,2,
4]triazolo[5,1-b][1,3]thiazin-7-one
Canonical SMILES: CC1=CC=CC(=C1)C2=NN3C(=O)CC(SC3=N2)C4=CC(=C(C(=C4)OC)OC)OC
Isomeric SMILES: CC1=CC=CC(=C1)C2=NN3C(=O)C[C@@H](SC3=N2)C4=CC(=C(C(=C4)OC)OC)OC
InChI: InChI=1/C21H21N3O4S/c1-12-6-5-7-13(8-12)20-22-21-24(23-20)18(25)11-17
(29-21)14-9-15(26-2)19(28-4)16(10-14)27-3/h5-10,17H,11H2,
1-4H3/t17-/m1/s1

 
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