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STK180731,ZINC00643369,AO-080/41816377, [2-[[(1,1-dioxo-1,,2-benzothia

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摘 要:STK180731,ZINC00643369,AO-080/41816377, [2-[[(1,1-dioxo-1,,2-benzothiazol-3-yl)-(4-methylphenyl)amino]methyl]phenyl] benzoate,Canonical SMILES: CC1=CC=C(C=C1)N(CC2=CC=CC=C2OC(=O)C3=CC=CC=C3)C4=NS(=O)(=O)C5=CC=CC=C54,InChI: InChI=1/C28H22N2O4S/c1-20-1
[Synonyms]
STK180731
ZINC00643369
AO-080/41816377

[Structure]
STK180731,ZINC00643369,AO-080/41816377, [2-[[(1,1-dioxo-1,,2-benzothia

[ Properties Computed from Structure]
Molecular Weight482.55028 [g/mol]
Molecular FormulaC28H22N2O4S
XLogP6.6
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count7
Exact Mass482.130028
MonoIsotopic Mass482.130028
Topological Polar Surface Area76
Heavy Atom Count35
Formal Charge0
Complexity868
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: [2-[[(1,1-dioxo-1,
2-benzothiazol-3-yl)-(4-methylphenyl)amino]methyl]phenyl] benzoate
Canonical SMILES: CC1=CC=C(C=C1)N(CC2=CC=CC=C2OC(=O)C3=CC=CC=C3)C4=NS(=O)(=O)C5=CC=CC=C54
InChI: InChI=1/C28H22N2O4S/c1-20-15-17-23(18-16-20)30(27-24-12-6-8-14-26(24)35
(32,33)29-27)19-22-11-5-7-13-25(22)34-28(31)21-9-3-2-4-10-21/h2-18H,
19H2,1H3

 
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