4-[[5,7-bis(fluoranyl)-1,3-benzothiazol-2-yl]methyl-(4-bromophenyl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[5,7-bis(fluoranyl)-1,3-benzothiazol-2-yl]methyl-(4-bromophenyl)amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[4-bromo-N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxo-butanoic acid CAS Name: 4-[4-bromo-N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid IUPAC Name: 4-[4-bromo-N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid Traditional Name: 4-[4-bromo-N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-keto-butyric acid Formula: C18H13BrF2N2O3S MolecularWeight: 455.273226

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N(CC2=NC3=CC(=CC(=C3S2)F)F)C(=O)CCC(=O)O)Br

Isomeric SMILES

C1=CC(=CC=C1N(CC2=NC3=CC(=CC(=C3S2)F)F)C(=O)CCC(=O)O)Br

InChI

InChI=1S/C18H13BrF2N2O3S/c19-10-1-3-12(4-2-10)23(16(24)5-6-17(25)26)9-15-22-14-8-11(20)7-13(21)18(14)27-15/h1-4,7-8H,5-6,9H2,(H,25,26)