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methyl,4-[(Z)-[2-(5-methylthiophen-2-yl)-5-oxo-1,,3-oxazol-4-ylidene]

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摘 要: methyl,4-[(Z)-[2-(5-methylthiophen-2-yl)-5-oxo-1,,3-oxazol-4-ylidene]methyl]benzoate,Canonical SMILES: CC1=CC=C(S1)C2=NC(=CC3=CC=C(C=C3)C(=O)OC)C(=O)O2,Isomeric SMILES: CC1=CC=C(S1)C2=N/C(=C\C3=CC=C(C=C3)C(=O)OC)/C(=O)O2,InChI: InChI=1/C17H13NO4S/c1
[Synonyms]

[Structure]
 methyl,4-[(Z)-[2-(5-methylthiophen-2-yl)-5-oxo-1,,3-oxazol-4-ylidene]

[ Properties Computed from Structure]
Molecular Weight327.35442 [g/mol]
Molecular FormulaC17H13NO4S
XLogP2.6
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass327.056529
MonoIsotopic Mass327.056529
Topological Polar Surface Area65
Heavy Atom Count23
Formal Charge0
Complexity549
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: methyl
4-[(Z)-[2-(5-methylthiophen-2-yl)-5-oxo-1,
3-oxazol-4-ylidene]methyl]benzoate
Canonical SMILES: CC1=CC=C(S1)C2=NC(=CC3=CC=C(C=C3)C(=O)OC)C(=O)O2
Isomeric SMILES: CC1=CC=C(S1)C2=N/C(=C\C3=CC=C(C=C3)C(=O)OC)/C(=O)O2
InChI: InChI=1/C17H13NO4S/c1-10-3-8-14(23-10)15-18-13(17(20)22-15)9-11-4-6-12
(7-5-11)16(19)21-2/h3-9H,1-2H3/b13-9-

 
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