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

C23H16N6O3S2 — CID 142488266

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

4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 142488266) has the molecular formula C23H16N6O3S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
• PubChem CID: 142488266
• Molecular Formula: C23H16N6O3S2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.07
• IUPAC Name: 4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
• SMILES: Cc1csc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(C(=O)O)cc4)cs3)c2=O)n1
• InChI: InChI=1S/C23H16N6O3S2/c1-13-11-33-22(24-13)27-26-19-18(15-5-3-2-4-6-15)28-29(20(19)30)23-25-17(12-34-23)14-7-9-16(10-8-14)21(31)32/h2-12,28H,1H3,(H,31,32)/b27-26+
• InChIKey: XJACQARLDUZAFO-CYYJNZCTSA-N
• XLogP: 5.83
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid (CID 142488266) is 4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid.

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

The canonical SMILES for 4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid is Cc1csc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(C(=O)O)cc4)cs3)c2=O)n1.

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

The InChIKey is XJACQARLDUZAFO-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H16N6O3S2/c1-13-11-33-22(24-13)27-26-19-18(15-5-3-2-4-6-15)28-29(20(19)30)23-25-17(12-34-23)14-7-9-16(10-8-14)21(31)32/h2-12,28H,1H3,(H,31,32)/b27-26+.

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

4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 488.55 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 142488266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).