2-[2-[4-(6-chloranyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxidanylidene-ethyl]sulfanylethanoate

Systemtic Name: 2-[2-[4-(6-chloranyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxidanylidene-ethyl]sulfanylethanoate Openeye Name: 2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxo-ethyl]sulfanylacetate CAS Name: 2-[[2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl]thio]acetate IUPAC Name: 2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetate Traditional Name: 2-[[2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-keto-ethyl]thio]acetate Formula: C16H17ClN3O3S2- MolecularWeight: 398.90748

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CSCC(=O)[O-])C2=NC3=C(S2)C=C(C=C3)Cl

Isomeric SMILES

C1CN(CCN(C1)C(=O)CSCC(=O)[O-])C2=NC3=C(S2)C=C(C=C3)Cl

InChI

InChI=1S/C16H18ClN3O3S2/c17-11-2-3-12-13(8-11)25-16(18-12)20-5-1-4-19(6-7-20)14(21)9-24-10-15(22)23/h2-3,8H,1,4-7,9-10H2,(H,22,23)/p-1