(2S,3S)-5-[2-(Dimethylamino)Ethyl]-2-(4-Methoxyphenyl)-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzothiazepin-3-Yl 4-Azidobenzoate

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Properties Simple | Detailed

Formula C23H33N5O4S
IUPAC Name [(2s,3s)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-azidobenzoate
Molecular Mass 475.604 g·mol−1
Heat of Formation -38.0 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 605.81 Å 3
Surface Area 480.32 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -1.33 ± eV
Point Group Symmetry C1
Synonyms
  • (2s-cis)-5-(2-(dimethylamino)ethyl)-2,3,4,5-tetrahydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-3-yl 4-azidobenzoate
  • 3-(4-azidobenzoyloxy)diltiazem
  • 3-abod
  • 4-azidobenzoic acid [(2s,3s)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • 4-azidobenzoic acid [(2s,3s)-5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • 5-(2-(dimethylamino)ethyl)-2,3,4,5-tetrahydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-3-yl 4-azidobenzoate (2s-cis)-
  • benzoic acid, 4-azido-, 5-(2-(dimethylamino)ethyl)-2,3,4,5-tetrahydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-3-yl ester, (2s-cis)-
CAS Number(s)
  • 128127-11-7
InChIKey MPGFEEAANFEWIW-RPBOFIJWSA-N
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