Ethyl [4-({[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Ylmethyl)-1,3-Dioxolan-4-Yl]Methyl}Sulfanyl)Phenyl]Carbamate

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Properties Simple | Detailed

Formula C23H23Cl2N3O4S
IUPAC Name ethyl n-[4-[[(2r)-2-(2,4-dichlorophenyl)-2-(4h-imidazol-3-ium-3-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
Molecular Mass 508.417 g·mol−1
Heat of Formation -500.4 ± 16.7 kJ·mol−1
Dipole Moment 3.09 ± 1.08 D
Volume 559.69 Å 3
Surface Area 409.96 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 2.41 ± eV
Point Group Symmetry C1
Synonyms
  • n-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1-imidazolylmethyl)-1,3-dioxolan-4-yl]methylthio]phenyl]carbamic acid ethyl ester
  • n-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylthio]phenyl]carbamic acid ethyl ester
CAS Number(s)
  • 95480-32-3
InChIKey OGPIBXIQNMQSPY-MBSDFSHPSA-N
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