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ARONIS007416,ALD-N008428,ZINC00937832, (E)-N-[[4-[(3,,5-dimethylphenyl

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摘 要:ARONIS007416,ALD-N008428,ZINC00937832, (E)-N-[[4-[(3,,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-furan-2-ylprop-2-,enamide,Canonical SMILES: CC1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=CO3)C,Isomeric SMILES: CC1=CC(=CC(=C1)NS(=
[Synonyms]
ARONIS007416
ALD-N008428
ZINC00937832

[Structure]
ARONIS007416,ALD-N008428,ZINC00937832, (E)-N-[[4-[(3,,5-dimethylphenyl

[ Properties Computed from Structure]
Molecular Weight455.54984 [g/mol]
Molecular FormulaC22H21N3O4S2
XLogP3.7
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count5
Exact Mass455.097348
MonoIsotopic Mass455.097348
Topological Polar Surface Area100
Heavy Atom Count31
Formal Charge0
Complexity747
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-[[4-[(3,
5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-furan-2-ylprop-2-
enamide
Canonical SMILES: CC1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=CO3)C
Isomeric SMILES: CC1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)\C=C\C3=CC=CO3)C
InChI: InChI=1/C22H21N3O4S2/c1-15-12-16(2)14-18(13-15)25-31(27,
28)20-8-5-17(6-9-20)23-22(30)24-21(26)10-7-19-4-3-11-29-19/h3-14,25H,
1-2H3,(H2,23,24,26,30)/b10-7+/f/h23-24H

 
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