potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate

C37H24KN9O7S2 — CID 59294952

About potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate

potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate (PubChem CID 59294952) has the molecular formula C37H24KN9O7S2 and a molecular weight of 809.89 g/mol. Its IUPAC name is potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate
• PubChem CID: 59294952
• Molecular Formula: C37H24KN9O7S2
• Molecular Weight: 809.89 g/mol
• Exact Mass: 809.09
• IUPAC Name: potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate
• SMILES: Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccc(C(=O)O)cc2s1.[K+]
• InChI: InChI=1S/C37H25N9O7S2.K/c1-20-16-30(39-25-9-5-8-22(17-25)35(47)48)42-33(40-24-11-13-26(14-12-24)55(51,52)53)31(20)43-44-34-27(19-38)32(21-6-3-2-4-7-21)45-46(34)37-41-28-15-10-23(36(49)50)18-29(28)54-37;/h2-18H,1H3,(H,47,48)(H,49,50)(H2,39,40,42)(H,51,52,53);/q;+1/p-1/b44-43+
• InChIKey: ZQIIXVUTTGGHNK-IEEINVNDSA-M
• XLogP: 4.93
• TPSA: 247.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.89
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate?

The IUPAC name of potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate (CID 59294952) is potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate.

What is the SMILES notation for potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate?

The canonical SMILES for potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate is Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccc(C(=O)O)cc2s1.[K+].

What is the InChIKey of potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate?

The InChIKey is ZQIIXVUTTGGHNK-IEEINVNDSA-M. The full InChI is InChI=1S/C37H25N9O7S2.K/c1-20-16-30(39-25-9-5-8-22(17-25)35(47)48)42-33(40-24-11-13-26(14-12-24)55(51,52)53)31(20)43-44-34-27(19-38)32(21-6-3-2-4-7-21)45-46(34)37-41-28-15-10-23(36(49)50)18-29(28)54-37;/h2-18H,1H3,(H,47,48)(H,49,50)(H2,39,40,42)(H,51,52,53);/q;+1/p-1/b44-43+;.

What are the key properties of potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate?

potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate has a molecular weight of 809.89 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate is sourced from PubChem (CID 59294952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).