4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde

C22H14N6O2S2 — CID 168958634

About 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde

4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde (PubChem CID 168958634) has the molecular formula C22H14N6O2S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde
• PubChem CID: 168958634
• Molecular Formula: C22H14N6O2S2
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.06
• IUPAC Name: 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde
• SMILES: O=Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4nccs4)c3=O)n2)cc1
• InChI: InChI=1S/C22H14N6O2S2/c29-12-14-6-8-15(9-7-14)17-13-32-22(24-17)28-20(30)19(25-26-21-23-10-11-31-21)18(27-28)16-4-2-1-3-5-16/h1-13,27H/b26-25+
• InChIKey: FFZLRZJZRSVTFP-OCEACIFDSA-N
• XLogP: 5.64
• TPSA: 105.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde?

The IUPAC name of 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde (CID 168958634) is 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde.

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

The canonical SMILES for 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde is O=Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4nccs4)c3=O)n2)cc1.

What is the InChIKey of 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde?

The InChIKey is FFZLRZJZRSVTFP-OCEACIFDSA-N. The full InChI is InChI=1S/C22H14N6O2S2/c29-12-14-6-8-15(9-7-14)17-13-32-22(24-17)28-20(30)19(25-26-21-23-10-11-31-21)18(27-28)16-4-2-1-3-5-16/h1-13,27H/b26-25+.

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

4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde has a molecular weight of 458.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzaldehyde is sourced from PubChem (CID 168958634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).