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methyl 4-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzo

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摘 要: methyl 4-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate,Canonical SMILES: COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-],Isomeric SMILES: COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)\C=C/C2=CC=C(C=C2)[N+](=O)[O-],InChI: InChI=1/C1
[Synonyms]

[Structure]
 methyl 4-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzo

[ Properties Computed from Structure]
Molecular Weight385.3938 [g/mol]
Molecular FormulaC18H15N3O5S
XLogP3.3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count8
Exact Mass385.073241
MonoIsotopic Mass385.073241
Topological Polar Surface Area111
Heavy Atom Count27
Formal Charge0
Complexity588
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)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
Canonical SMILES: COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]
Isomeric SMILES: COC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)\C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1/C18H15N3O5S/c1-26-17(23)13-5-7-14(8-6-13)19-18(27)20-16(22)11-4-
12-2-9-15(10-3-12)21(24)25/h2-11H,1H3,(H2,19,20,22,27)/b11-4-/f/h19-20H

 
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