2-[7-bromanyl-5-(3-fluorophenyl)-3-methyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]-2-methyl-propanoic acid

Systemtic Name: 2-[7-bromanyl-5-(3-fluorophenyl)-3-methyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]-2-methyl-propanoic acid Openeye Name: 2-[7-bromo-5-(3-fluorophenyl)-3-methyl-2-thioxo-3H-1,4-benzodiazepin-1-yl]-2-methyl-propanoic acid CAS Name: 2-[7-bromo-5-(3-fluorophenyl)-3-methyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]-2-methylpropanoic acid IUPAC Name: 2-[7-bromo-5-(3-fluorophenyl)-3-methyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]-2-methylpropanoic acid Traditional Name: 2-[7-bromo-5-(3-fluorophenyl)-3-methyl-2-thioxo-3H-1,4-benzodiazepin-1-yl]-2-methyl-propionic acid Formula: C20H18BrFN2O2S MolecularWeight: 449.336523

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=S)N(C2=C(C=C(C=C2)Br)C(=N1)C3=CC(=CC=C3)F)C(C)(C)C(=O)O

Isomeric SMILES

CC1C(=S)N(C2=C(C=C(C=C2)Br)C(=N1)C3=CC(=CC=C3)F)C(C)(C)C(=O)O

InChI

InChI=1S/C20H18BrFN2O2S/c1-11-18(27)24(20(2,3)19(25)26)16-8-7-13(21)10-15(16)17(23-11)12-5-4-6-14(22)9-12/h4-11H,1-3H3,(H,25,26)