methyl 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamoyl)-5-nitro-benzoate

Systemtic Name: methyl 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamoyl)-5-nitro-benzoate Openeye Name: methyl 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamoyl)-5-nitro-benzoate CAS Name: 3-[(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylamino)-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate Traditional Name: 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamoyl)-5-nitro-benzoic acid methyl ester Formula: C20H15N3O5S MolecularWeight: 409.4152

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)NC2=NC3=C(S2)CCC4=CC=CC=C43)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)NC2=NC3=C(S2)CCC4=CC=CC=C43)[N+](=O)[O-]

InChI

InChI=1S/C20H15N3O5S/c1-28-19(25)13-8-12(9-14(10-13)23(26)27)18(24)22-20-21-17-15-5-3-2-4-11(15)6-7-16(17)29-20/h2-5,8-10H,6-7H2,1H3,(H,21,22,24)