2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole

C17H12N9O2S2+ — CID 173196399

About 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole

2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole (PubChem CID 173196399) has the molecular formula C17H12N9O2S2+ and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole
• PubChem CID: 173196399
• Molecular Formula: C17H12N9O2S2+
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.05
• IUPAC Name: 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole
• SMILES: C1=C(c2ccon2)C(c2csnn2)[N+](c2ncco2)(c2nccs2)N1c1ncc[nH]1
• InChI: InChI=1S/C17H12N9O2S2/c1-6-28-23-12(1)11-9-25(15-18-2-3-19-15)26(16-20-4-7-27-16,17-21-5-8-29-17)14(11)13-10-30-24-22-13/h1-10,14H,(H,18,19)/q+1
• InChIKey: PKRFTXSGHHDRQW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole?

The IUPAC name of 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole (CID 173196399) is 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole.

What is the SMILES notation for 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole?

The canonical SMILES for 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole is C1=C(c2ccon2)C(c2csnn2)[N+](c2ncco2)(c2nccs2)N1c1ncc[nH]1.

What is the InChIKey of 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole?

The InChIKey is PKRFTXSGHHDRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N9O2S2/c1-6-28-23-12(1)11-9-25(15-18-2-3-19-15)26(16-20-4-7-27-16,17-21-5-8-29-17)14(11)13-10-30-24-22-13/h1-10,14H,(H,18,19)/q+1.

What are the key properties of 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole?

2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole has a molecular weight of 438.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-3-(thiadiazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-pyrazol-2-ium-2-yl]-1,3-oxazole is sourced from PubChem (CID 173196399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).