[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl] N-phenylazepane-1-carboximidothioate

Systemtic Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxidanylidene-ethyl] N-phenylazepane-1-carboximidothioate Openeye Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxo-ethyl] N-phenylazepane-1-carboximidothioate CAS Name: N-phenyl-1-azepanecarboximidothioic acid [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate Traditional Name: N-phenylazepane-1-carboximidothioic acid [2-keto-2-(piazthiol-4-ylamino)ethyl] ester Formula: C21H23N5OS2 MolecularWeight: 425.57022

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=NC2=CC=CC=C2)SCC(=O)NC3=CC=CC4=NSN=C43

Isomeric SMILES

C1CCCN(CC1)C(=NC2=CC=CC=C2)SCC(=O)NC3=CC=CC4=NSN=C43

InChI

InChI=1S/C21H23N5OS2/c27-19(23-17-11-8-12-18-20(17)25-29-24-18)15-28-21(22-16-9-4-3-5-10-16)26-13-6-1-2-7-14-26/h3-5,8-12H,1-2,6-7,13-15H2,(H,23,27)