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ethyl,(2E,,5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(3-methylt

放大字体  缩小字体 更新日期:2018-11-22  浏览次数:9
摘 要: ethyl,(2E,,5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(3-methylthiophen-2-yl)-,3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate,Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=C(C=CS3)C)C(=O)C(=CC4=CC=C(C=C4)OC)S2)C,Isomeric SMILES: CCOC(=O)C1=C
[Synonyms]

[Structure]
 ethyl,(2E,,5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(3-methylt

[ Properties Computed from Structure]
Molecular Weight454.56178 [g/mol]
Molecular FormulaC23H22N2O4S2
XLogP2.8
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass454.102099
MonoIsotopic Mass454.102099
Topological Polar Surface Area68.2
Heavy Atom Count31
Formal Charge0
Complexity829
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
(2E,
5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(3-methylthiophen-2-yl)-
3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=C(C=CS3)C)C(=O)C(=CC4=CC=C(C=C4)OC)S2)C
Isomeric SMILES: CCOC(=O)C1=C(N=C2N([C@H]1C3=C(C=CS3)C)C(=O)/C(=C\C4=CC=C(C=C4)OC)/S2)C
InChI: InChI=1/C23H22N2O4S2/c1-5-29-22(27)18-14(3)24-23-25(19(18)20-13(2)10-11-
30-20)21(26)17(31-23)12-15-6-8-16(28-4)9-7-15/h6-12,19H,5H2,
1-4H3/b17-12+

 
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