(4-nitrophenyl)methyl (4S,5R,6S)-3-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)prop-1-enyl]-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Systemtic Name: (4-nitrophenyl)methyl (4S,5R,6S)-3-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)prop-1-enyl]-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Openeye Name: (4-nitrophenyl)methyl (4S,5R,6S)-3-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)prop-1-enyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate CAS Name: (4S,5R,6S)-3-[(E)-3-(1,3-benzothiazol-2-ylthio)prop-1-enyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (4S,5R,6S)-3-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)prop-1-enyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Traditional Name: (4S,5R,6S)-3-[(E)-3-(1,3-benzothiazol-2-ylthio)prop-1-enyl]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrobenzyl) ester Formula: C27H25N3O6S2 MolecularWeight: 551.6339

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1C=CCSC3=NC4=CC=CC=C4S3)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1/C=C/CSC3=NC4=CC=CC=C4S3)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O

InChI

InChI=1S/C27H25N3O6S2/c1-15-19(6-5-13-37-27-28-20-7-3-4-8-21(20)38-27)24(29-23(15)22(16(2)31)25(29)32)26(33)36-14-17-9-11-18(12-10-17)30(34)35/h3-12,15-16,22-23,31H,13-14H2,1-2H3/b6-5+/t15-,16+,22+,23+/m0/s1