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2-[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-4,

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摘 要: 2-[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-4,,6-dimethylpyridine-3-carbonitrile,Canonical SMILES: CC1=CC(=NC(=C1C#N)SCC(=C(C#N)C2=NC3=CC=CC=C3S2)O)C,InChI: InChI=1/C19H14N4OS2/c1-11-7-12(2)22-18(13(11)8-20)25-10-16(24)14(9-21
[Synonyms]

[Structure]
 2-[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-4,

[ Properties Computed from Structure]
Molecular Weight378.47066 [g/mol]
Molecular FormulaC19H14N4OS2
XLogP2.9
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count5
Exact Mass378.060902
MonoIsotopic Mass378.060902
Topological Polar Surface Area93.6
Heavy Atom Count26
Formal Charge0
Complexity648
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanyl-4,
6-dimethylpyridine-3-carbonitrile
Canonical SMILES: CC1=CC(=NC(=C1C#N)SCC(=C(C#N)C2=NC3=CC=CC=C3S2)O)C
InChI: InChI=1/C19H14N4OS2/c1-11-7-12(2)22-18(13(11)8-20)25-10-16(24)14(9-21)
19-23-15-5-3-4-6-17(15)26-19/h3-7,24H,10H2,1-2H3

 
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