S-Methyl 5-[(1E)-1-(3,7-Dimethyl-2-Oxo-2,3-Dihydro-1,3-Benzoxazol-5-Yl)-5-(5-Methyl-1,3,4-Oxadiazol-2-Yl)-1-Penten-1-Yl]-2-Methoxy-3-Methylbenzenecarbothioate

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Properties Simple | Detailed

Formula C27H29N3O5S
IUPAC Name s-methyl 5-[(e)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methyl-benzenecarbothioate
Molecular Mass 507.601 g·mol−1
Heat of Formation -473.1 ± 16.7 kJ·mol−1
Dipole Moment 5.43 ± 1.08 D
Volume 606.58 Å 3
Surface Area 520.5 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy 2.36 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[(e)-1-(2-keto-3,7-dimethyl-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methyl-thiobenzoic acid s-methyl ester
  • 5-[(e)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioic acid s-methyl ester
  • s-methyl 5-[(e)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methyl-benzenecarbothioate
  • s-methyl 5-[(e)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
InChIKey OIXOQSQILWVOGS-AWQFTUOYSA-N
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