(3-phenylmethoxyphenyl)methyl 4-(6-chloranyl-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate

Systemtic Name: (3-phenylmethoxyphenyl)methyl 4-(6-chloranyl-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate Openeye Name: (3-benzyloxyphenyl)methyl 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate CAS Name: 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylic acid (3-phenylmethoxyphenyl)methyl ester IUPAC Name: (3-phenylmethoxyphenyl)methyl 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylate Traditional Name: 4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxylic acid (3-benzoxybenzyl) ester Formula: C27H26ClN3O3S MolecularWeight: 508.03164

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)OCC2=CC(=CC=C2)OCC3=CC=CC=C3)C4=NC5=C(S4)C=C(C=C5)Cl

Isomeric SMILES

C1CN(CCN(C1)C(=O)OCC2=CC(=CC=C2)OCC3=CC=CC=C3)C4=NC5=C(S4)C=C(C=C5)Cl

InChI

InChI=1S/C27H26ClN3O3S/c28-22-10-11-24-25(17-22)35-26(29-24)30-12-5-13-31(15-14-30)27(32)34-19-21-8-4-9-23(16-21)33-18-20-6-2-1-3-7-20/h1-4,6-11,16-17H,5,12-15,18-19H2