2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole

C20H15N11O2S2 — CID 141035140

About 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole

2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole (PubChem CID 141035140) has the molecular formula C20H15N11O2S2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole
• PubChem CID: 141035140
• Molecular Formula: C20H15N11O2S2
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.09
• IUPAC Name: 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole
• SMILES: c1c[nH]c(N2C(c3ccsn3)N(c3ccon3)N(c3nccs3)C2(c2cn[nH]n2)c2ncco2)c1
• InChI: InChI=1S/C20H15N11O2S2/c1-2-15(21-5-1)29-17(13-4-10-35-27-13)30(16-3-8-33-26-16)31(19-23-7-11-34-19)20(29,14-12-24-28-25-14)18-22-6-9-32-18/h1-12,17,21H,(H,24,25,28)
• InChIKey: JRJSNRWOBYDURM-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 144.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole?

The IUPAC name of 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole (CID 141035140) is 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole.

What is the SMILES notation for 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole?

The canonical SMILES for 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole is c1c[nH]c(N2C(c3ccsn3)N(c3ccon3)N(c3nccs3)C2(c2cn[nH]n2)c2ncco2)c1.

What is the InChIKey of 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole?

The InChIKey is JRJSNRWOBYDURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N11O2S2/c1-2-15(21-5-1)29-17(13-4-10-35-27-13)30(16-3-8-33-26-16)31(19-23-7-11-34-19)20(29,14-12-24-28-25-14)18-22-6-9-32-18/h1-12,17,21H,(H,24,25,28).

What are the key properties of 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole?

2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole has a molecular weight of 505.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-1,2,4-triazolidin-3-yl]-1,3-oxazole is sourced from PubChem (CID 141035140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).