methyl 5-[[4-(1,3-benzothiazol-6-ylcarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(1,3-benzothiazol-6-ylcarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[1,3-benzothiazol-6-yl(oxo)methyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-(1,3-benzothiazole-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=CC4=C(C=C3)N=CS4

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=CC4=C(C=C3)N=CS4

InChI

InChI=1S/C20H21N3O4S/c1-26-20(25)17-6-4-15(27-17)12-22-7-2-8-23(10-9-22)19(24)14-3-5-16-18(11-14)28-13-21-16/h3-6,11,13H,2,7-10,12H2,1H3