potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate

C34H35KN10O8S2 — CID 59289716

About potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate

potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate (PubChem CID 59289716) has the molecular formula C34H35KN10O8S2 and a molecular weight of 814.95 g/mol. Its IUPAC name is potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate.

Molecular Properties

• Compound Name: potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate
• PubChem CID: 59289716
• Molecular Formula: C34H35KN10O8S2
• Molecular Weight: 814.95 g/mol
• Exact Mass: 814.17
• IUPAC Name: potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate
• SMILES: CCOC(=O)c1nc(Nc2c(C)cc(C)cc2C)nc(C(O)OCC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(C)CCC(=O)[O-])ccc3s2)cc1C#N.[K+]
• InChI: InChI=1S/C34H36N10O8S2.K/c1-7-51-31(47)28-27(29(32(48)52-8-2)39-33(38-28)37-26-19(4)13-18(3)14-20(26)5)40-41-30-21(16-35)17-44(42-30)34-36-23-15-22(9-10-24(23)53-34)54(49,50)43(6)12-11-25(45)46;/h9-10,13-15,17,31,47H,7-8,11-12H2,1-6H3,(H,45,46)(H,37,38,39);/q;+1/p-1/b41-40+
• InChIKey: GCJJLUSZFOUALT-MSWFXQITSA-M
• XLogP: 1.20
• TPSA: 250.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.95
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate?

The IUPAC name of potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate (CID 59289716) is potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate.

What is the SMILES notation for potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate?

The canonical SMILES for potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate is CCOC(=O)c1nc(Nc2c(C)cc(C)cc2C)nc(C(O)OCC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(C)CCC(=O)[O-])ccc3s2)cc1C#N.[K+].

What is the InChIKey of potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate?

The InChIKey is GCJJLUSZFOUALT-MSWFXQITSA-M. The full InChI is InChI=1S/C34H36N10O8S2.K/c1-7-51-31(47)28-27(29(32(48)52-8-2)39-33(38-28)37-26-19(4)13-18(3)14-20(26)5)40-41-30-21(16-35)17-44(42-30)34-36-23-15-22(9-10-24(23)53-34)54(49,50)43(6)12-11-25(45)46;/h9-10,13-15,17,31,47H,7-8,11-12H2,1-6H3,(H,45,46)(H,37,38,39);/q;+1/p-1/b41-40+;.

What are the key properties of potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate?

potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate has a molecular weight of 814.95 g/mol, XLogP of 1.20, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 3-[[2-[4-cyano-3-[[4-ethoxycarbonyl-6-[ethoxy(hydroxy)methyl]-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoate is sourced from PubChem (CID 59289716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).