N-[(1S)-1-(1H-Benzimidazol-2-Yl)-2-{4-[(5S)-1,1-Dioxido-3-Oxo-1,2-Thiazolidin-5-Yl]Phenyl}Ethyl]-4-Methyl-3,4-Dihydro-2H-1,4-Benzoxazine-7-Sulfonamide

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Properties Simple | Detailed

Formula C27H27N5O6S2
IUPAC Name (4r)-n-[(1s)-1-(4h-benzimidazol-3-ium-4-id-2-yl)-2-[4-[(5s)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
Molecular Mass 581.663 g·mol−1
Heat of Formation -608.7 ± 16.7 kJ·mol−1
Dipole Moment 11.30 ± 1.08 D
Volume 641.08 Å 3
Surface Area 503.34 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.65 ± eV
Point Group Symmetry C1
Synonyms
  • izb
  • n-[(1s)-1-(1h-benzimidazol-2-yl)-2-[4-[(5s)-1,1,3-triketo-1,2-thiazolidin-5-yl]phenyl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
  • n-[(1s)-1-(1h-benzimidazol-2-yl)-2-[4-[(5s)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
InChIKey QNAGNPUNGCBSIJ-DHLKQENFSA-N
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