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

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Properties Simple | Detailed

Formula C23H25N3O5S
IUPAC Name methyl n-[4-[[(2r,4s)-2-(1h-imidazol-3-ium-3-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
Molecular Mass 455.527 g·mol−1
Heat of Formation -553.8 ± 16.7 kJ·mol−1
Dipole Moment 6.79 ± 1.08 D
Volume 549.29 Å 3
Surface Area 470.93 Å 2
HOMO Energy -8.45 ± 0.55 eV
LUMO Energy 2.55 ± eV
Point Group Symmetry C1
Synonyms
  • ethyl n-[4-[[(2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
  • n-[4-[[(2r,4s)-2-(1-imidazolylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylthio]phenyl]carbamic acid ethyl ester
  • n-[4-[[(2r,4s)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylthio]phenyl]carbamic acid ethyl ester
InChIKey KLEPCGBEXOCIGS-URXFXBBRSA-N
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