S-(1,3-benzothiazol-2-yl) 2-[2,6-bis(azanyl)hexanoylamino]-3-phenyl-propanethioate

Systemtic Name: S-(1,3-benzothiazol-2-yl) 2-[2,6-bis(azanyl)hexanoylamino]-3-phenyl-propanethioate Openeye Name: S-(1,3-benzothiazol-2-yl) 2-(2,6-diaminohexanoylamino)-3-phenyl-propanethioate CAS Name: 2-[(2,6-diamino-1-oxohexyl)amino]-3-phenylpropanethioic acid S-(1,3-benzothiazol-2-yl) ester IUPAC Name: S-(1,3-benzothiazol-2-yl) 2-(2,6-diaminohexanoylamino)-3-phenylpropanethioate Traditional Name: 2-(2,6-diaminohexanoylamino)-3-phenyl-propanethioic acid S-(1,3-benzothiazol-2-yl) ester Formula: C22H26N4O2S2 MolecularWeight: 442.59744

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)SC2=NC3=CC=CC=C3S2)NC(=O)C(CCCCN)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)SC2=NC3=CC=CC=C3S2)NC(=O)C(CCCCN)N

InChI

InChI=1S/C22H26N4O2S2/c23-13-7-6-10-16(24)20(27)25-18(14-15-8-2-1-3-9-15)21(28)30-22-26-17-11-4-5-12-19(17)29-22/h1-5,8-9,11-12,16,18H,6-7,10,13-14,23-24H2,(H,25,27)