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Home> Encyclopedia > Hot Product Listed M   > MOLPORT-006-753-995
1025586-73-5 structure

MOLPORT-006-753-995

Iupac Name:(2Z)-4,4-dimethyl-2-[(5-nitro-2-pyridin-2-ylsulfanylphenyl)methylidene]-3-oxopentanenitrile
CAS No.:1025586-73-5
Molecular Weight:367.423
Molecular Formula:C19H17N3O3S (isomer)
Names and Identifiers
Synonyms

(2z)-4,4-dimethyl-2-{[5-nitro-2-(pyridin-2-ylsulfanyl)phenyl]methylidene}-3-oxopentanenitrile 2-(2,2-DIMETHYLPROPANOYL)-3-(5-NITRO-2-(2-PYRIDYLTHIO)PHENYL)PROP-2-ENENITRILE AKOS022169924 mfcd00169888 MS-8834 ST50950146 ZINC5187023

Inchi
InChI=1S/C19H17N3O3S/c1-19(2,3)18(23)14(12-20)10-13-11-15(22(24)25)7-8-16(13)26-17-6-4-5-9-21-17/h4-11H,1-3H3/b14-10-
InChkey
PFSWBTRTLXIFBU-UVTDQMKNSA-N
Canonical Smiles
CC(C)(C)C(=O)C(=CC1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=CC=N2)C#N
Computational chemical data
  • Molecular Weight:367.423g/mol
  • Molecular Formula:C19H17N3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:367.099
  • Monoisotopic Mass:367.099
  • Complexity:612
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:125A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQEAAAADgzB2gQ+wZIYUAi5 BrR3RwCi0CBxCjAo2Dk4ZNoIoOLgkZGEIAhggADoyY8QgAAPAAQAQAAEAAAACACAAAgAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:+ 44 1248 354103 extn 205
  • Fax:+ 44 1248 352497
  • Tel:+49 721 95061-0
  • Fax:+49 721 95061-80
 
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