4-[[5-bromanyl-2-[[3-ethoxy-4-(2-methylphenyl)carbothioyl-phenyl]amino]phenyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[5-bromanyl-2-[[3-ethoxy-4-(2-methylphenyl)carbothioyl-phenyl]amino]phenyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[5-bromo-2-[3-ethoxy-4-(2-methylbenzenecarbothioyl)anilino]anilino]-4-oxo-butanoic acid CAS Name: 4-[5-bromo-2-[3-ethoxy-4-[(2-methylphenyl)-sulfanylidenemethyl]anilino]anilino]-4-oxobutanoic acid IUPAC Name: 4-[5-bromo-2-[3-ethoxy-4-(2-methylbenzenecarbothioyl)anilino]anilino]-4-oxobutanoic acid Traditional Name: 4-[5-bromo-2-[3-ethoxy-4-(2-methylthiobenzoyl)anilino]anilino]-4-keto-butyric acid Formula: C26H25BrN2O4S MolecularWeight: 541.4567

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)NC2=C(C=C(C=C2)Br)NC(=O)CCC(=O)O)C(=S)C3=CC=CC=C3C

Isomeric SMILES

CCOC1=C(C=CC(=C1)NC2=C(C=C(C=C2)Br)NC(=O)CCC(=O)O)C(=S)C3=CC=CC=C3C

InChI

InChI=1S/C26H25BrN2O4S/c1-3-33-23-15-18(9-10-20(23)26(34)19-7-5-4-6-16(19)2)28-21-11-8-17(27)14-22(21)29-24(30)12-13-25(31)32/h4-11,14-15,28H,3,12-13H2,1-2H3,(H,29,30)(H,31,32)