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ZINC00916963 2-[(2R)-3-oxo-4H-1,,4-benzothiazin-2-yl]-N-[2-(trifluorom

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摘 要:ZINC00916963 2-[(2R)-3-oxo-4H-1,,4-benzothiazin-2-yl]-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide,Canonical SMILES: C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NC3=CC=CC=C3SC(F)(F)F,Isomeric SMILES: C1=CC=C2C(=C1)NC(=O)[C@H](S2)CC(=O)NC3=CC=CC=C3SC(F)(F)F,InCh
[Synonyms]
ZINC00916963
[Structure]
ZINC00916963 2-[(2R)-3-oxo-4H-1,,4-benzothiazin-2-yl]-N-[2-(trifluorom

[ Properties Computed from Structure]
Molecular Weight398.42253 [g/mol]
Molecular FormulaC17H13F3N2O2S2
XLogP3.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count4
Exact Mass398.037054
MonoIsotopic Mass398.037054
Topological Polar Surface Area58.2
Heavy Atom Count26
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(2R)-3-oxo-4H-1,
4-benzothiazin-2-yl]-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
Canonical SMILES: C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NC3=CC=CC=C3SC(F)(F)F
Isomeric SMILES: C1=CC=C2C(=C1)NC(=O)[C@H](S2)CC(=O)NC3=CC=CC=C3SC(F)(F)F
InChI: InChI=1/C17H13F3N2O2S2/c18-17(19,
20)26-13-8-4-2-6-11(13)21-15(23)9-14-16(24)22-10-5-1-3-7-12(10)25-14/h1-
8,14H,9H2,(H,21,23)(H,22,24)/t14-/m1/s1/f/h21-22H

 
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