3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid

C44H50N10O4S2 — CID 58750894

About 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid

3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid (PubChem CID 58750894) has the molecular formula C44H50N10O4S2 and a molecular weight of 847.08 g/mol. Its IUPAC name is 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid
• PubChem CID: 58750894
• Molecular Formula: C44H50N10O4S2
• Molecular Weight: 847.08 g/mol
• Exact Mass: 846.35
• IUPAC Name: 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid
• SMILES: Cc1cc(C)c(Nc2nc(N(C)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)NC(C)CC(=O)O)cc3s2)c(C)c1
• InChI: InChI=1S/C44H50N10O4S2/c1-23-15-25(3)37(26(4)16-23)48-41-38(27(5)19-35(47-41)53(12)39-28(6)17-24(2)18-29(39)7)49-50-42-32(22-45)40(44(9,10)11)51-54(42)43-46-33-14-13-31(21-34(33)59-43)60(57,58)52-30(8)20-36(55)56/h13-19,21,30,52H,20H2,1-12H3,(H,47,48)(H,55,56)/b50-49+
• InChIKey: VLPTWAGXWGHCDR-BNEIJSFPSA-N
• XLogP: 10.27
• TPSA: 190.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.08
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid?

The IUPAC name of 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid (CID 58750894) is 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid.

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

The canonical SMILES for 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid is Cc1cc(C)c(Nc2nc(N(C)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)NC(C)CC(=O)O)cc3s2)c(C)c1.

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

The InChIKey is VLPTWAGXWGHCDR-BNEIJSFPSA-N. The full InChI is InChI=1S/C44H50N10O4S2/c1-23-15-25(3)37(26(4)16-23)48-41-38(27(5)19-35(47-41)53(12)39-28(6)17-24(2)18-29(39)7)49-50-42-32(22-45)40(44(9,10)11)51-54(42)43-46-33-14-13-31(21-34(33)59-43)60(57,58)52-30(8)20-36(55)56/h13-19,21,30,52H,20H2,1-12H3,(H,47,48)(H,55,56)/b50-49+.

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

3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid has a molecular weight of 847.08 g/mol, XLogP of 10.27, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-6-(N,2,4,6-tetramethylanilino)-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 58750894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).