4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole

C18H13N13O9S — CID 141137270

About 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole

4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole (PubChem CID 141137270) has the molecular formula C18H13N13O9S and a molecular weight of 587.45 g/mol. Its IUPAC name is 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole.

Molecular Properties

• Compound Name: 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole
• PubChem CID: 141137270
• Molecular Formula: C18H13N13O9S
• Molecular Weight: 587.45 g/mol
• Exact Mass: 587.07
• IUPAC Name: 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole
• SMILES: c1cc(ON2N(Oc3conn3)N(Oc3ccon3)N(Oc3ncco3)C2(Oc2ncc[nH]2)Oc2nccs2)[nH]n1
• InChI: InChI=1S/C18H13N13O9S/c1-3-23-24-12(1)37-28-18(35-15-19-4-5-20-15,36-17-22-7-10-41-17)29(40-16-21-6-9-32-16)31(38-13-2-8-33-26-13)30(28)39-14-11-34-27-25-14/h1-11H,(H,19,20)(H,23,24)
• InChIKey: NDMGQIUSTVAWRC-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 229.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.45
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole?

The IUPAC name of 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole (CID 141137270) is 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole.

What is the SMILES notation for 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole?

The canonical SMILES for 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole is c1cc(ON2N(Oc3conn3)N(Oc3ccon3)N(Oc3ncco3)C2(Oc2ncc[nH]2)Oc2nccs2)[nH]n1.

What is the InChIKey of 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole?

The InChIKey is NDMGQIUSTVAWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N13O9S/c1-3-23-24-12(1)37-28-18(35-15-19-4-5-20-15,36-17-22-7-10-41-17)29(40-16-21-6-9-32-16)31(38-13-2-8-33-26-13)30(28)39-14-11-34-27-25-14/h1-11H,(H,19,20)(H,23,24).

What are the key properties of 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole?

4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole has a molecular weight of 587.45 g/mol, XLogP of 0.96, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1H-imidazol-2-yloxy)-3-(1,2-oxazol-3-yloxy)-4-(1,3-oxazol-2-yloxy)-1-(1H-pyrazol-5-yloxy)-5-(1,3-thiazol-2-yloxy)tetrazolidin-2-yl]oxyoxadiazole is sourced from PubChem (CID 141137270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).