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ST5207041 2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4

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摘 要:ST5207041 2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,,5-trimethoxybenzamide,Canonical SMILES: CC1=C(N=C(S1)NC(=O)C2=CC(=C(C(=C2Br)OC)OC)OC)C3=CC=C(C=C3)Cl,InChI: InChI=1/C20H18BrClN2O4S/c1-10-16(11-5-7-12(22)8-6-11)23-20(29-10)24-19
[Synonyms]
ST5207041
[Structure]
ST5207041 2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4

[ Properties Computed from Structure]
Molecular Weight497.78992 [g/mol]
Molecular FormulaC20H18BrClN2O4S
XLogP4.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count3
Exact Mass495.985918
MonoIsotopic Mass495.985918
Topological Polar Surface Area69.7
Heavy Atom Count29
Formal Charge0
Complexity555
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-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,
5-trimethoxybenzamide
Canonical SMILES: CC1=C(N=C(S1)NC(=O)C2=CC(=C(C(=C2Br)OC)OC)OC)C3=CC=C(C=C3)Cl
InChI: InChI=1/C20H18BrClN2O4S/c1-10-16(11-5-7-12(22)8-6-11)23-20(29-10)24-19
(25)13-9-14(26-2)17(27-3)18(28-4)15(13)21/h5-9H,1-4H3,(H,23,24,
25)/f/h24H

 
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