2-[5-(2-chlorophenyl)-3-ethyl-7-fluoranyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]-2-methyl-propanoic acid

Systemtic Name: 2-[5-(2-chlorophenyl)-3-ethyl-7-fluoranyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]-2-methyl-propanoic acid Openeye Name: 2-[5-(2-chlorophenyl)-3-ethyl-7-fluoro-2-thioxo-3H-1,4-benzodiazepin-1-yl]-2-methyl-propanoic acid CAS Name: 2-[5-(2-chlorophenyl)-3-ethyl-7-fluoro-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]-2-methylpropanoic acid IUPAC Name: 2-[5-(2-chlorophenyl)-3-ethyl-7-fluoro-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]-2-methylpropanoic acid Traditional Name: 2-[5-(2-chlorophenyl)-3-ethyl-7-fluoro-2-thioxo-3H-1,4-benzodiazepin-1-yl]-2-methyl-propionic acid Formula: C21H20ClFN2O2S MolecularWeight: 418.912103

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=S)N(C2=C(C=C(C=C2)F)C(=N1)C3=CC=CC=C3Cl)C(C)(C)C(=O)O

Isomeric SMILES

CCC1C(=S)N(C2=C(C=C(C=C2)F)C(=N1)C3=CC=CC=C3Cl)C(C)(C)C(=O)O

InChI

InChI=1S/C21H20ClFN2O2S/c1-4-16-19(28)25(21(2,3)20(26)27)17-10-9-12(23)11-14(17)18(24-16)13-7-5-6-8-15(13)22/h5-11,16H,4H2,1-3H3,(H,26,27)