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STOCK2S-72516,ZINC00881734,BAS 02819250,AG-690/15430154,6389-09-9, N-[

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摘 要:STOCK2S-72516,ZINC00881734,BAS 02819250,AG-690/15430154,6389-09-9, N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,,5-trimethoxybenzamide,Canonical SMILES: CC1=CC(=C2C(=C1)N=C(O2)C3=CC=C(C=C3)NC(=S)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC),C,I
[Synonyms]
STOCK2S-72516
ZINC00881734
BAS 02819250
AG-690/15430154
6389-09-9

[Structure]
STOCK2S-72516,ZINC00881734,BAS 02819250,AG-690/15430154,6389-09-9, N-[

[ Properties Computed from Structure]
Molecular Weight491.5588 [g/mol]
Molecular FormulaC26H25N3O5S
XLogP4.3
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count11
Exact Mass491.151492
MonoIsotopic Mass491.151492
Topological Polar Surface Area94.9
Heavy Atom Count35
Formal Charge0
Complexity720
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-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,
5-trimethoxybenzamide
Canonical SMILES: CC1=CC(=C2C(=C1)N=C(O2)C3=CC=C(C=C3)NC(=S)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC)
C
InChI: InChI=1/C26H25N3O5S/c1-14-10-15(2)22-19(11-14)28-25(34-22)16-6-8-18(9-7-
16)27-26(35)29-24(30)17-12-20(31-3)23(33-5)21(13-17)32-4/h6-13H,1-5H3,
(H2,27,29,30,35)/f/h27,29H

 
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