3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid

C50H43N11O4S3 — CID 21052277

About 3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid

3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid (PubChem CID 21052277) has the molecular formula C50H43N11O4S3 and a molecular weight of 958.17 g/mol. Its IUPAC name is 3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid
• PubChem CID: 21052277
• Molecular Formula: C50H43N11O4S3
• Molecular Weight: 958.17 g/mol
• Exact Mass: 957.27
• IUPAC Name: 3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid
• SMILES: Cc1cc(C)c(Nc2nc(N(c3nc4ccccc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C)nn2-c2nc3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3s2)c(C)c1
• InChI: InChI=1S/C50H43N11O4S3/c1-26-18-28(3)43(29(4)19-26)55-46-44(30(5)22-42(54-46)60(45-31(6)20-27(2)21-32(45)7)49-52-38-14-9-10-15-40(38)66-49)56-57-47-37(25-51)33(8)58-61(47)50-53-39-17-16-36(24-41(39)67-50)68(64,65)59-35-13-11-12-34(23-35)48(62)63/h9-24,59H,1-8H3,(H,54,55)(H,62,63)/b57-56+
• InChIKey: FIIQIGYTUPJOLX-ZKYIHRRISA-N
• XLogP: 12.95
• TPSA: 203.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.17
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid?

The IUPAC name of 3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid (CID 21052277) is 3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid.

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

The canonical SMILES for 3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid is Cc1cc(C)c(Nc2nc(N(c3nc4ccccc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C)nn2-c2nc3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3s2)c(C)c1.

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

The InChIKey is FIIQIGYTUPJOLX-ZKYIHRRISA-N. The full InChI is InChI=1S/C50H43N11O4S3/c1-26-18-28(3)43(29(4)19-26)55-46-44(30(5)22-42(54-46)60(45-31(6)20-27(2)21-32(45)7)49-52-38-14-9-10-15-40(38)66-49)56-57-47-37(25-51)33(8)58-61(47)50-53-39-17-16-36(24-41(39)67-50)68(64,65)59-35-13-11-12-34(23-35)48(62)63/h9-24,59H,1-8H3,(H,54,55)(H,62,63)/b57-56+.

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

3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid has a molecular weight of 958.17 g/mol, XLogP of 12.95, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 21052277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).