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prop-2-enyl,2-[(2S,3R)-3-(4-methoxy-2-methylbenzoyl)-2-(4-nitrophenyl

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摘 要: prop-2-enyl,2-[(2S,3R)-3-(4-methoxy-2-methylbenzoyl)-2-(4-nitrophenyl)-4,,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate,Canonical SMILES: CC1=C(C=CC(=C1)OC)C(=O)C2C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C,(C=C4)[N+](=O)[O-],Isomer
[Synonyms]

[Structure]
 prop-2-enyl,2-[(2S,3R)-3-(4-methoxy-2-methylbenzoyl)-2-(4-nitrophenyl

[ Properties Computed from Structure]
Molecular Weight549.55182 [g/mol]
Molecular FormulaC27H23N3O8S
XLogP3.1
H-Bond Donor0
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count3
Exact Mass549.120585
MonoIsotopic Mass549.120585
Topological Polar Surface Area146
Heavy Atom Count39
Formal Charge0
Complexity994
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: prop-2-enyl
2-[(2S,3R)-3-(4-methoxy-2-methylbenzoyl)-2-(4-nitrophenyl)-4,
5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Canonical SMILES: CC1=C(C=CC(=C1)OC)C(=O)C2C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C
(C=C4)[N+](=O)[O-]
Isomeric SMILES: CC1=C(C=CC(=C1)OC)C(=O)[C@H]2[C@H](N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)
C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1/C27H23N3O8S/c1-5-12-38-26(34)24-15(3)28-27(39-24)29-21(16-6-8-17
(9-7-16)30(35)36)20(23(32)25(29)33)22(31)19-11-10-18(37-4)13-14(19)2/h5-
11,13,20-21H,1,12H2,2-4H3/t20-,21-/m1/s1

 
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