[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl] ester Formula: C22H22ClN3O5S2 MolecularWeight: 508.01018

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=NC4=CC=CC=C4S3)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=NC4=CC=CC=C4S3)Cl

InChI

InChI=1S/C22H22ClN3O5S2/c23-16-10-9-15(13-19(16)33(29,30)26-11-5-1-2-6-12-26)21(28)31-14-20(27)25-22-24-17-7-3-4-8-18(17)32-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,24,25,27)