4-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)-2-[sulfanyl-(4-thiophen-3-ylphenyl)methyl]butanoic acid

Systemtic Name: 4-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)-2-[sulfanyl-(4-thiophen-3-ylphenyl)methyl]butanoic acid Openeye Name: 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[sulfanyl-[4-(3-thienyl)phenyl]methyl]butanoic acid CAS Name: 2-[mercapto-[4-(3-thiophenyl)phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid IUPAC Name: 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[sulfanyl-(4-thiophen-3-ylphenyl)methyl]butanoic acid Traditional Name: 4-(4-keto-1,2,3-benzotriazin-3-yl)-2-[mercapto-[4-(3-thienyl)phenyl]methyl]butyric acid Formula: C22H19N3O3S2 MolecularWeight: 437.53456

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(N=N2)CCC(C(C3=CC=C(C=C3)C4=CSC=C4)S)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(N=N2)CCC(C(C3=CC=C(C=C3)C4=CSC=C4)S)C(=O)O

InChI

InChI=1S/C22H19N3O3S2/c26-21-17-3-1-2-4-19(17)23-24-25(21)11-9-18(22(27)28)20(29)15-7-5-14(6-8-15)16-10-12-30-13-16/h1-8,10,12-13,18,20,29H,9,11H2,(H,27,28)