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ZINC00250471 (2S)-N-(5-methyl-1,3,,4-thiadiazol-2-yl)-2-pyridin-2-ylsu

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摘 要:ZINC00250471 (2S)-N-(5-methyl-1,3,,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylpropanamide,Canonical SMILES: CC1=NN=C(S1)NC(=O)C(C)SC2=CC=CC=N2,Isomeric SMILES: CC1=NN=C(S1)NC(=O)[C@H](C)SC2=CC=CC=N2,InChI: InChI=1/C11H12N4OS2/c1-7(17-9-5-3-4-6-12-9)10(
[Synonyms]
ZINC00250471
[Structure]
ZINC00250471 (2S)-N-(5-methyl-1,3,,4-thiadiazol-2-yl)-2-pyridin-2-ylsu

[ Properties Computed from Structure]
Molecular Weight280.36918 [g/mol]
Molecular FormulaC11H12N4OS2
XLogP1.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count3
Exact Mass280.045252
MonoIsotopic Mass280.045252
Topological Polar Surface Area67.8
Heavy Atom Count18
Formal Charge0
Complexity292
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: (2S)-N-(5-methyl-1,3,
4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylpropanamide
Canonical SMILES: CC1=NN=C(S1)NC(=O)C(C)SC2=CC=CC=N2
Isomeric SMILES: CC1=NN=C(S1)NC(=O)[C@H](C)SC2=CC=CC=N2
InChI: InChI=1/C11H12N4OS2/c1-7(17-9-5-3-4-6-12-9)10(16)13-11-15-14-8(2)18-11/
h3-7H,1-2H3,(H,13,15,16)/t7-/m0/s1/f/h13H

 
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