4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole

C₁₈H₁₄N₆O₅S — CID 141090806

About 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole

4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole (PubChem CID 141090806) has the molecular formula C₁₈H₁₄N₆O₅S and a molecular weight of 426.41 g/mol. Its IUPAC name is 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole.

Molecular Properties

• Compound Name: 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole
• PubChem CID: 141090806
• Molecular Formula: C₁₈H₁₄N₆O₅S
• Molecular Weight: 426.41 g/mol
• Exact Mass: 426.07
• IUPAC Name: 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole
• SMILES: C1=C(C2(c3ncco3)OCC(c3cn[nH]n3)(c3ccco3)N2c2cccs2)NOO1
• InChI: InChI=1S/C18H14N6O5S/c1-3-14(25-6-1)17(12-9-20-23-21-12)11-27-18(13-10-28-29-22-13,16-19-5-7-26-16)24(17)15-4-2-8-30-15/h1-10,22H,11H2,(H,20,21,23)
• InChIKey: RHXWIBHRVDUMFI-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 123.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.41
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole?

The IUPAC name of 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole (CID 141090806) is 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole.

What is the SMILES notation for 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole?

The canonical SMILES for 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole is C1=C(C2(c3ncco3)OCC(c3cn[nH]n3)(c3ccco3)N2c2cccs2)NOO1.

What is the InChIKey of 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole?

The InChIKey is RHXWIBHRVDUMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O5S/c1-3-14(25-6-1)17(12-9-20-23-21-12)11-27-18(13-10-28-29-22-13,16-19-5-7-26-16)24(17)15-4-2-8-30-15/h1-10,22H,11H2,(H,20,21,23).

What are the key properties of 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole?

4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole has a molecular weight of 426.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(furan-2-yl)-2-(1,3-oxazol-2-yl)-3-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidin-2-yl]-3H-dioxazole is sourced from PubChem (CID 141090806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141090806 — identifiers, structure, computed properties (public domain)

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