2-acetamido-N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]pent-4-ynamide

Systemtic Name: 2-acetamido-N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]pent-4-ynamide Openeye Name: 2-acetamido-N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]pent-4-ynamide CAS Name: 2-acetamido-N-[2-(1-benzotriazolylmethylthio)-1,3-benzothiazol-6-yl]-4-pentynamide IUPAC Name: 2-acetamido-N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]pent-4-ynamide Traditional Name: 2-acetamido-N-[2-(benzotriazol-1-ylmethylthio)-1,3-benzothiazol-6-yl]pent-4-ynamide Formula: C21H18N6O2S2 MolecularWeight: 450.53662

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC#C)C(=O)NC1=CC2=C(C=C1)N=C(S2)SCN3C4=CC=CC=C4N=N3

Isomeric SMILES

CC(=O)NC(CC#C)C(=O)NC1=CC2=C(C=C1)N=C(S2)SCN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H18N6O2S2/c1-3-6-17(22-13(2)28)20(29)23-14-9-10-16-19(11-14)31-21(24-16)30-12-27-18-8-5-4-7-15(18)25-26-27/h1,4-5,7-11,17H,6,12H2,2H3,(H,22,28)(H,23,29)