2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

C70H54N38O20S6 — CID 136655566

About 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 136655566) has the molecular formula C70H54N38O20S6 and a molecular weight of 1939.85 g/mol. Its IUPAC name is 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 136655566
• Molecular Formula: C70H54N38O20S6
• Molecular Weight: 1939.85 g/mol
• Exact Mass: 1938.27
• IUPAC Name: 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: COOSc1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(S(C)(=O)=O)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1c(C)nn(-c2nc3ccc(S(=O)(=O)O)cc3s2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4nc5ccc(SOOO)cc5s4)c3N)n2)c1N
• InChI: InChI=1S/C35H25N21O7S4.C35H29N17O13S2/c1-13-19(12-36)29(55(49-13)34-40-20-8-6-17(66-63-62-58)10-22(20)64-34)47-45-24-14(2)50-53(27(24)37)31-42-32(44-33(57)43-31)54-28(38)25(15(3)51-54)46-48-30-26(39-5)16(4)52-56(30)35-41-21-9-7-18(67(59,60)61)11-23(21)65-35;1-13-23(43-45-27-21(66-65-64-3)11-38-49(27)19-7-15(29(53)54)5-16(8-19)30(55)56)25(36)51(47-13)33-40-34(42-35(61)41-33)52-26(37)24(14(2)48-52)44-46-28-22(67(4,62)63)12-39-50(28)20-9-17(31(57)58)6-18(10-20)32(59)60/h6-11,58H,37-38H2,1-4H3,(H,59,60,61)(H,42,43,44,57);5-12H,36-37H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,40,41,42,61)/b47-45+,48-46+;45-43+,46-44+
• InChIKey: LZCFEMNGYKLFJF-PGICIYNJSA-N
• XLogP: 10.58
• TPSA: 812.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 56
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.85
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 136655566) is 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is COOSc1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(S(C)(=O)=O)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1c(C)nn(-c2nc3ccc(S(=O)(=O)O)cc3s2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4nc5ccc(SOOO)cc5s4)c3N)n2)c1N.

What is the InChIKey of 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is LZCFEMNGYKLFJF-PGICIYNJSA-N. The full InChI is InChI=1S/C35H25N21O7S4.C35H29N17O13S2/c1-13-19(12-36)29(55(49-13)34-40-20-8-6-17(66-63-62-58)10-22(20)64-34)47-45-24-14(2)50-53(27(24)37)31-42-32(44-33(57)43-31)54-28(38)25(15(3)51-54)46-48-30-26(39-5)16(4)52-56(30)35-41-21-9-7-18(67(59,60)61)11-23(21)65-35;1-13-23(43-45-27-21(66-65-64-3)11-38-49(27)19-7-15(29(53)54)5-16(8-19)30(55)56)25(36)51(47-13)33-40-34(42-35(61)41-33)52-26(37)24(14(2)48-52)44-46-28-22(67(4,62)63)12-39-50(28)20-9-17(31(57)58)6-18(10-20)32(59)60/h6-11,58H,37-38H2,1-4H3,(H,59,60,61)(H,42,43,44,57);5-12H,36-37H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,40,41,42,61)/b47-45+,48-46+;45-43+,46-44+.

What are the key properties of 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?

2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1939.85 g/mol, XLogP of 10.58, 28 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 136655566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).