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(E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3,,4-diethoxyphenyl)pro

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摘 要: (E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3,,4-diethoxyphenyl)prop-2-enamide,Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=NC(=C(S2)C(=O)C)C)OCC,Isomeric SMILES: CCOC1=C(C=C(C=C1)\C=C\C(=O)NC2=NC(=C(S2)C(=O)C)C)OCC,InChI: InChI=1/C19H22N2O4S/c1
[Synonyms]

[Structure]
 (E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3,,4-diethoxyphenyl)pro

[ Properties Computed from Structure]
Molecular Weight374.45398 [g/mol]
Molecular FormulaC19H22N2O4S
XLogP2.2
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count18
Exact Mass374.130028
MonoIsotopic Mass374.130028
Topological Polar Surface Area77.5
Heavy Atom Count26
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3,
4-diethoxyphenyl)prop-2-enamide
Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=NC(=C(S2)C(=O)C)C)OCC
Isomeric SMILES: CCOC1=C(C=C(C=C1)\C=C\C(=O)NC2=NC(=C(S2)C(=O)C)C)OCC
InChI: InChI=1/C19H22N2O4S/c1-5-24-15-9-7-14(11-16(15)25-6-2)8-10-17(23)21-19-
20-12(3)18(26-19)13(4)22/h7-11H,5-6H2,1-4H3,(H,20,21,23)/b10-8+/f/h21H

 
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