4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

C21H19N5O6S2 — CID 137174992

About 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 137174992) has the molecular formula C21H19N5O6S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
• PubChem CID: 137174992
• Molecular Formula: C21H19N5O6S2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.08
• IUPAC Name: 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
• SMILES: COc1ccc(OC)c(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4)c3=O)n2)c1
• InChI: InChI=1S/C21H19N5O6S2/c1-12-19(24-23-13-4-7-15(8-5-13)34(28,29)30)20(27)26(25-12)21-22-17(11-33-21)16-10-14(31-2)6-9-18(16)32-3/h4-11,25H,1-3H3,(H,28,29,30)/b24-23+
• InChIKey: MWWROPYYIQDEME-WCWDXBQESA-N
• XLogP: 4.28
• TPSA: 148.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?

The IUPAC name of 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 137174992) is 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is COc1ccc(OC)c(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4)c3=O)n2)c1.

What is the InChIKey of 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?

The InChIKey is MWWROPYYIQDEME-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N5O6S2/c1-12-19(24-23-13-4-7-15(8-5-13)34(28,29)30)20(27)26(25-12)21-22-17(11-33-21)16-10-14(31-2)6-9-18(16)32-3/h4-11,25H,1-3H3,(H,28,29,30)/b24-23+.

What are the key properties of 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?

4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 501.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 137174992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).