5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid

C54H50N12O8S4 — CID 20826293

About 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid

5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid (PubChem CID 20826293) has the molecular formula C54H50N12O8S4 and a molecular weight of 1123.34 g/mol. Its IUPAC name is 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
• PubChem CID: 20826293
• Molecular Formula: C54H50N12O8S4
• Molecular Weight: 1123.34 g/mol
• Exact Mass: 1122.28
• IUPAC Name: 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
• SMILES: Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(N)(=O)=O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1
• InChI: InChI=1S/C54H50N12O8S4/c1-26-15-28(3)44(29(4)16-26)60-48-45(30(5)19-43(59-48)65(46-31(6)17-27(2)18-32(46)7)52-57-39-13-11-36(77(56,71)72)23-41(39)75-52)61-62-49-38(25-55)47(54(8,9)10)63-66(49)53-58-40-14-12-37(24-42(40)76-53)78(73,74)64-35-21-33(50(67)68)20-34(22-35)51(69)70/h11-24,64H,1-10H3,(H,59,60)(H,67,68)(H,69,70)(H2,56,71,72)/b62-61+
• InChIKey: JWHCSTGQJJAEFD-AIDPXTNXSA-N
• XLogP: 12.29
• TPSA: 301.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.34
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid (CID 20826293) is 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid is Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(N)(=O)=O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1.

What is the InChIKey of 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?

The InChIKey is JWHCSTGQJJAEFD-AIDPXTNXSA-N. The full InChI is InChI=1S/C54H50N12O8S4/c1-26-15-28(3)44(29(4)16-26)60-48-45(30(5)19-43(59-48)65(46-31(6)17-27(2)18-32(46)7)52-57-39-13-11-36(77(56,71)72)23-41(39)75-52)61-62-49-38(25-55)47(54(8,9)10)63-66(49)53-58-40-14-12-37(24-42(40)76-53)78(73,74)64-35-21-33(50(67)68)20-34(22-35)51(69)70/h11-24,64H,1-10H3,(H,59,60)(H,67,68)(H,69,70)(H2,56,71,72)/b62-61+.

What are the key properties of 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?

5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 1123.34 g/mol, XLogP of 12.29, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20826293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).