2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)ethanamide; ethanedioic acid

Systemtic Name: 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)ethanamide; ethanedioic acid Openeye Name: 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide; oxalic acid CAS Name: 2-(1-azepanyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide; oxalic acid IUPAC Name: 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide; oxalic acid Traditional Name: 2-(azepan-1-yl)-N-(6-mesyl-1,3-benzothiazol-2-yl)acetamide; oxalic acid Formula: C18H23N3O7S2 MolecularWeight: 457.52112

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CN3CCCCCC3.C(=O)(C(=O)O)O

Isomeric SMILES

CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CN3CCCCCC3.C(=O)(C(=O)O)O

InChI

InChI=1S/C16H21N3O3S2.C2H2O4/c1-24(21,22)12-6-7-13-14(10-12)23-16(17-13)18-15(20)11-19-8-4-2-3-5-9-19;3-1(4)2(5)6/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,18,20);(H,3,4)(H,5,6)