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Home> Encyclopedia > Hot Product Listed Z   > ZINC60381938
1333535-19-5 structure

ZINC60381938

Iupac Name:tert-butyl N-[2-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CAS No.:1333535-19-5
Molecular Weight:399.865g/mol
Molecular Formula:C17H19ClFN3O3S (isomer)
Names and Identifiers
Synonyms

AKOS016912946 MCULE-3803894655 MOLPORT-010-435-565 tert-butyl n-({[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl}methyl)-n-methylcarbamate Z1116790696

Inchi
InChI=1S/C17H19ClFN3O3S/c1-17(2,3)25-16(24)22(4)8-14(23)21-15-20-13(9-26-15)10-5-6-12(19)11(18)7-10/h5-7,9H,8H2,1-4H3,(H,20,21,23)
InChkey
VTMGTGBGUIJWOQ-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)N(C)CC(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)F)Cl
Computational chemical data
  • Molecular Weight:399.865g/molg/mol
  • Molecular Formula:C17H19ClFN3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:399.082
  • Monoisotopic Mass:399.082
  • Complexity:520
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:99.8A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MQBEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwYQAAAADE7F3iyzmZPIFAis AyVyfACC8KlhDzkJiDS4JpiIYKKhmzGcIAholwIIiCcQgIAOAAAAIAAAAAAAAABAAAAAAAAAAAAA AA==
 
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