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

Systemtic Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl] ester Formula: C22H23N3O5S2 MolecularWeight: 473.56512

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O5S2/c26-20(24-22-23-18-10-3-4-11-19(18)31-22)15-30-21(27)16-8-7-9-17(14-16)32(28,29)25-12-5-1-2-6-13-25/h3-4,7-11,14H,1-2,5-6,12-13,15H2,(H,23,24,26)