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STK006490,ZINC00881724,BAS 02819232,AG-690/15430141,1-(5-Benzooxazol-2

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摘 要:STK006490,ZINC00881724,BAS 02819232,AG-690/15430141,1-(5-Benzooxazol-2-yl-2-methyl-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea, N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,,5-trimethoxybenzamide,Canonical SMILES: CC1=C(C=C(C=C1)C2
[Synonyms]
STK006490
ZINC00881724
BAS 02819232
AG-690/15430141
1-(5-Benzooxazol-2-yl-2-methyl-phenyl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
STK006490,ZINC00881724,BAS 02819232,AG-690/15430141,1-(5-Benzooxazol-2

[ Properties Computed from Structure]
Molecular Weight477.53222 [g/mol]
Molecular FormulaC25H23N3O5S
XLogP3.9
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count5
Exact Mass477.135842
MonoIsotopic Mass477.135842
Topological Polar Surface Area94.9
Heavy Atom Count34
Formal Charge0
Complexity698
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4,
5-trimethoxybenzamide
Canonical SMILES: CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3O2)NC(=S)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI: InChI=1/C25H23N3O5S/c1-14-9-10-15(24-26-17-7-5-6-8-19(17)33-24)11-18(14)
27-25(34)28-23(29)16-12-20(30-2)22(32-4)21(13-16)31-3/h5-13H,1-4H3,(H2,
27,28,29,34)/f/h27-28H

 
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