2-(7-bromanyl-5-pyridin-2-yl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)pentanoic acid

Systemtic Name: 2-(7-bromanyl-5-pyridin-2-yl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)pentanoic acid Openeye Name: 2-[7-bromo-5-(2-pyridyl)-2-thioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid CAS Name: 2-[7-bromo-5-(2-pyridinyl)-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]pentanoic acid IUPAC Name: 2-(7-bromo-5-pyridin-2-yl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)pentanoic acid Traditional Name: 2-[7-bromo-5-(2-pyridyl)-2-thioxo-3H-1,4-benzodiazepin-1-yl]valeric acid Formula: C19H18BrN3O2S MolecularWeight: 432.33412

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)O)N1C(=S)CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=N3

Isomeric SMILES

CCCC(C(=O)O)N1C(=S)CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=N3

InChI

InChI=1S/C19H18BrN3O2S/c1-2-5-16(19(24)25)23-15-8-7-12(20)10-13(15)18(22-11-17(23)26)14-6-3-4-9-21-14/h3-4,6-10,16H,2,5,11H2,1H3,(H,24,25)