2-[1,3-benzothiazol-2-yl-[2,6-bis(azanyl)hexanoyl]amino]-3-phenyl-propanethioic S-acid

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)S)N(C2=NC3=CC=CC=C3S2)C(=O)C(CCCCN)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)S)N(C2=NC3=CC=CC=C3S2)C(=O)C(CCCCN)N

InChI

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