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ethyl,(2Z,5R)-5-(1,,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(1-prop-2-e

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摘 要: ethyl,(2Z,5R)-5-(1,,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl),methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate,Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC4=C(C=C3)OCO4)C(=O)C(=CC5=CN(C6=CC=CC=C65)CC=,C)S2)C,Isomeri
[Synonyms]

[Structure]
 ethyl,(2Z,5R)-5-(1,,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(1-prop-2-e

[ Properties Computed from Structure]
Molecular Weight527.5909 [g/mol]
Molecular FormulaC29H25N3O5S
XLogP4.4
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count7
Exact Mass527.151492
MonoIsotopic Mass527.151492
Topological Polar Surface Area82.4
Heavy Atom Count38
Formal Charge0
Complexity1090
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: ethyl
(2Z,5R)-5-(1,
3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)
methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC4=C(C=C3)OCO4)C(=O)C(=CC5=CN(C6=CC=CC=C65)CC=
C)S2)C
Isomeric SMILES: CCOC(=O)C1=C(N=C2N([C@@H]1C3=CC4=C(C=C3)OCO4)C(=O)/C(=C/C5=CN(C6=CC=CC=
C65)CC=C)/S2)C
InChI: InChI=1/C29H25N3O5S/c1-4-12-31-15-19(20-8-6-7-9-21(20)31)14-24-27(33)32-
26(18-10-11-22-23(13-18)37-16-36-22)25(28(34)35-5-2)17(3)30-29(32)38-24/
h4,6-11,13-15,26H,1,5,12,16H2,2-3H3/b24-14-/t26-/m1/s1

 
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