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

Systemtic Name: 4-[[4,5-bis(chloranyl)-1,3-benzothiazol-2-yl]methyl-(2-bromophenyl)amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[2-bromo-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxo-butanoic acid CAS Name: 4-[2-bromo-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid IUPAC Name: 4-[2-bromo-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid Traditional Name: 4-[2-bromo-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]anilino]-4-keto-butyric acid Formula: C18H13BrCl2N2O3S MolecularWeight: 488.18242

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)N(CC2=NC3=C(S2)C=CC(=C3Cl)Cl)C(=O)CCC(=O)O)Br

Isomeric SMILES

C1=CC=C(C(=C1)N(CC2=NC3=C(S2)C=CC(=C3Cl)Cl)C(=O)CCC(=O)O)Br

InChI

InChI=1S/C18H13BrCl2N2O3S/c19-10-3-1-2-4-12(10)23(15(24)7-8-16(25)26)9-14-22-18-13(27-14)6-5-11(20)17(18)21/h1-6H,7-9H2,(H,25,26)