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N-(6-chloro-1,3-benzothiazol-2-yl)-5-(2-hydroxy-3,,4-dimethylphenyl)-

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摘 要: N-(6-chloro-1,3-benzothiazol-2-yl)-5-(2-hydroxy-3,,4-dimethylphenyl)-2H-pyrazole-3-carboxamide,Canonical SMILES: CC1=C(C(=C(C=C1)C2=NNC(=C2)C(=O)NC3=NC4=C(S3)C=C(C=C4)Cl)O)C,InChI: InChI=1/C19H15ClN4O2S/c1-9-3-5-12(17(25)10(9)2)14-8-15(24-23-14)18(2
[Synonyms]

[Structure]
 N-(6-chloro-1,3-benzothiazol-2-yl)-5-(2-hydroxy-3,,4-dimethylphenyl)-

[ Properties Computed from Structure]
Molecular Weight398.866 [g/mol]
Molecular FormulaC19H15ClN4O2S
XLogP4.4
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count156
Exact Mass398.060424
MonoIsotopic Mass398.060424
Topological Polar Surface Area90.9
Heavy Atom Count27
Formal Charge0
Complexity556
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-(6-chloro-1,3-benzothiazol-2-yl)-5-(2-hydroxy-3,
4-dimethylphenyl)-2H-pyrazole-3-carboxamide
Canonical SMILES: CC1=C(C(=C(C=C1)C2=NNC(=C2)C(=O)NC3=NC4=C(S3)C=C(C=C4)Cl)O)C
InChI: InChI=1/C19H15ClN4O2S/c1-9-3-5-12(17(25)10(9)2)14-8-15(24-23-14)18(26)
22-19-21-13-6-4-11(20)7-16(13)27-19/h3-8,25H,1-2H3,(H,23,24)(H,21,22,
26)/f/h22,24H

 
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