4-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)-2-[(4-pyrimidin-5-ylphenyl)sulfanylmethyl]butanoic acid

Systemtic Name: 4-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)-2-[(4-pyrimidin-5-ylphenyl)sulfanylmethyl]butanoic acid Openeye Name: 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[(4-pyrimidin-5-ylphenyl)sulfanylmethyl]butanoic acid CAS Name: 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[[[4-(5-pyrimidinyl)phenyl]thio]methyl]butanoic acid IUPAC Name: 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[(4-pyrimidin-5-ylphenyl)sulfanylmethyl]butanoic acid Traditional Name: 4-(4-keto-1,2,3-benzotriazin-3-yl)-2-[[[4-(5-pyrimidyl)phenyl]thio]methyl]butyric acid Formula: C22H19N5O3S MolecularWeight: 433.48296

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(N=N2)CCC(CSC3=CC=C(C=C3)C4=CN=CN=C4)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(N=N2)CCC(CSC3=CC=C(C=C3)C4=CN=CN=C4)C(=O)O

InChI

InChI=1S/C22H19N5O3S/c28-21-19-3-1-2-4-20(19)25-26-27(21)10-9-16(22(29)30)13-31-18-7-5-15(6-8-18)17-11-23-14-24-12-17/h1-8,11-12,14,16H,9-10,13H2,(H,29,30)