N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

Systemtic Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Openeye Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl]sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide CAS Name: N-[[5-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]thio]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1-adamantanecarboxamide IUPAC Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Traditional Name: N-[[5-[[2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl]thio]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Formula: C29H29ClN6O2S2 MolecularWeight: 593.16256

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=NN=C(N4C5=CC(=CC=C5)Cl)SCC(=O)NC6=NC7=CC=CC=C7S6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=NN=C(N4C5=CC(=CC=C5)Cl)SCC(=O)NC6=NC7=CC=CC=C7S6

InChI

InChI=1S/C29H29ClN6O2S2/c30-20-4-3-5-21(11-20)36-24(15-31-26(38)29-12-17-8-18(13-29)10-19(9-17)14-29)34-35-28(36)39-16-25(37)33-27-32-22-6-1-2-7-23(22)40-27/h1-7,11,17-19H,8-10,12-16H2,(H,31,38)(H,32,33,37)