methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

C36H28N18O4S2 — CID 135979381

About methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (PubChem CID 135979381) has the molecular formula C36H28N18O4S2 and a molecular weight of 840.88 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
• PubChem CID: 135979381
• Molecular Formula: C36H28N18O4S2
• Molecular Weight: 840.88 g/mol
• Exact Mass: 840.20
• IUPAC Name: methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2nc3ccccc3s2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4nc5ccccc5s4)c3N)ncn2)c1N
• InChI: InChI=1S/C36H28N18O4S2/c1-17-28(45-47-32-19(23(56)15-55)13-41-53(32)35-43-21-8-4-6-10-24(21)59-35)30(37)51(49-17)26-12-27(40-16-39-26)52-31(38)29(18(2)50-52)46-48-33-20(34(57)58-3)14-42-54(33)36-44-22-9-5-7-11-25(22)60-36/h4-14,16,55H,15,37-38H2,1-3H3/b47-45+,48-46+
• InChIKey: ZCIXULNFXAECAV-MLGMXDONSA-N
• XLogP: 6.01
• TPSA: 287.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.88
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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 methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (CID 135979381) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2nc3ccccc3s2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4-c4nc5ccccc5s4)c3N)ncn2)c1N.

What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

The InChIKey is ZCIXULNFXAECAV-MLGMXDONSA-N. The full InChI is InChI=1S/C36H28N18O4S2/c1-17-28(45-47-32-19(23(56)15-55)13-41-53(32)35-43-21-8-4-6-10-24(21)59-35)30(37)51(49-17)26-12-27(40-16-39-26)52-31(38)29(18(2)50-52)46-48-33-20(34(57)58-3)14-42-54(33)36-44-22-9-5-7-11-25(22)60-36/h4-14,16,55H,15,37-38H2,1-3H3/b47-45+,48-46+.

What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?

methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 840.88 g/mol, XLogP of 6.01, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-amino-1-[6-[5-amino-4-[[1-(1,3-benzothiazol-2-yl)-4-(2-hydroxyacetyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 135979381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).