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ZINC03397449,T5291664, N-[4-(3,4-dimethylphenyl)-1,,3-thiazol-2-yl]-2-

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摘 要:ZINC03397449,T5291664, N-[4-(3,4-dimethylphenyl)-1,,3-thiazol-2-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide,Canonical SMILES: CC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)CC3=CC=C(S3)S(=O)(=O)N4CCOCC4)C,InChI: InChI=1/C21H23N3O4S3/c1-14-3-4-16(11-15(14
[Synonyms]
ZINC03397449
T5291664

[Structure]
ZINC03397449,T5291664, N-[4-(3,4-dimethylphenyl)-1,,3-thiazol-2-yl]-2-

[ Properties Computed from Structure]
Molecular Weight477.62002 [g/mol]
Molecular FormulaC21H23N3O4S3
XLogP1.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count3
Exact Mass477.085068
MonoIsotopic Mass477.085068
Topological Polar Surface Area88.6
Heavy Atom Count31
Formal Charge0
Complexity726
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-(3,4-dimethylphenyl)-1,
3-thiazol-2-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
Canonical SMILES: CC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)CC3=CC=C(S3)S(=O)(=O)N4CCOCC4)C
InChI: InChI=1/C21H23N3O4S3/c1-14-3-4-16(11-15(14)2)18-13-29-21(22-18)23-19(25)
12-17-5-6-20(30-17)31(26,27)24-7-9-28-10-8-24/h3-6,11,13H,7-10,12H2,
1-2H3,(H,22,23,25)/f/h23H

 
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